CID 6479804

.beta.-d-xylopyranoside, (1s,10s,12ar)-2,3,6b,7,9,10,11,12,12a,12b,13,14,14a,14b-tetradecahydro-1-hydroxy-1,9,9,12a-tetramethyl-3-(2-methyl-1-propenyl)-4a,6a-methano-1h-phenanthro[1,2-c]pyrano[3,2-e][1,2]dioxin-10-yl o-.alpha.-l-arabinofuranosyl-(1-->2)-o-[2-o-[(2e)-3-(4-hydroxyphenyl)-1-oxo-2-propenyl]-d-glucopyranosyl-(1-->3)]-

Structural Information

Molecular Formula
C53H74O20
SMILES
CC(=CC1C[C@](C2C3CCC4C(C35CC2(O1)OO5)CC=C6[C@@]4(CC[C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)OC(=O)/C=C/C9=CC=C(C=C9)O)O[C@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)C)(C)O)C
InChI
InChI=1S/C53H74O20/c1-25(2)19-28-20-51(6,63)45-31-13-12-29-30(52(31)24-53(45,71-28)73-72-52)14-15-35-49(3,4)36(17-18-50(29,35)5)67-47-44(70-46-41(62)39(60)34(22-55)65-46)42(32(57)23-64-47)69-48-43(40(61)38(59)33(21-54)66-48)68-37(58)16-9-26-7-10-27(56)11-8-26/h7-11,15-16,19,28-34,36,38-48,54-57,59-63H,12-14,17-18,20-24H2,1-6H3/b16-9+/t28?,29?,30?,31?,32-,33-,34+,36+,38-,39+,40+,41-,42+,43-,44-,45?,46+,47+,48?,50-,51+,52?,53?/m1/s1
InChIKey
FPDYWYSOKSMVKT-CPDLSGRPSA-N
Compound name
[(3R,4S,5S,6R)-2-[(2S,3R,4S,5R)-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-[[(7S,10R,16S)-16-hydroxy-6,6,10,16-tetramethyl-18-(2-methylprop-1-enyl)-19,21,22-trioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricos-4-en-7-yl]oxy]oxan-4-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1030.4773 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1031.4846 310.7
[M+Na]+ 1053.4665 310.9
[M-H]- 1029.4700 310.9
[M+NH4]+ 1048.5111 312.4
[M+K]+ 1069.4405 317.0
[M+H-H2O]+ 1013.4746 309.7
[M+HCOO]- 1075.4755 312.5
[M+CH3COO]- 1089.4912 314.5
[M+Na-2H]- 1051.4520 328.4
[M]+ 1030.4768 318.2
[M]- 1030.4778 318.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.