CID 172053882

2-[2-[[(3s,5r,6s,8r,9r,10r,12r,13r,14r,17s)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2s)-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Structural Information

Molecular Formula
C53H90O23
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(C[C@@H]([C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)C)O)C)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C
InChI
InChI=1S/C53H90O23/c1-22(2)10-9-13-53(8,76-47-42(68)38(64)36(62)29(74-47)21-70-45-40(66)33(59)25(57)20-69-45)23-11-15-51(6)32(23)24(56)16-30-50(5)14-12-31(58)49(3,4)44(50)26(17-52(30,51)7)71-48-43(39(65)35(61)28(19-55)73-48)75-46-41(67)37(63)34(60)27(18-54)72-46/h10,23-48,54-68H,9,11-21H2,1-8H3/t23-,24+,25?,26-,27?,28?,29?,30+,31-,32-,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44-,45?,46?,47?,48?,50+,51+,52+,53-/m0/s1
InChIKey
GGZQOLRTLXDGSR-LKGGBABBSA-N
Compound name
2-[2-[[(3S,5R,6S,8R,9R,10R,12R,13R,14R,17S)-3,12-dihydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-6-methyl-2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyhept-5-en-2-yl]-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1094.5873 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.5946 320.0
[M+Na]+ 1117.5765 321.8
[M-H]- 1093.5800 317.3
[M+NH4]+ 1112.6211 320.5
[M+K]+ 1133.5505 319.0
[M+H-H2O]+ 1077.5846 317.4
[M+HCOO]- 1139.5855 320.6
[M+CH3COO]- 1153.6012 322.6
[M+Na-2H]- 1115.5620 346.2
[M]+ 1094.5868 319.7
[M]- 1094.5878 319.7
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.