CID 131752896

Hoduloside x

Structural Information

Molecular Formula
C53H88O23
SMILES
CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC7C(C(C(C(O7)CO)O)O)O)C(C)(C/C=C/C(C)(C)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)O
InChI
InChI=1S/C53H88O23/c1-23-33(58)39(64)43(75-45-41(66)38(63)36(61)28(20-55)73-45)47(71-23)76-42-34(59)26(57)21-69-46(42)74-31-13-16-50(6)29(49(31,4)5)12-17-51(7)30(50)11-10-24-32(52(8,68)15-9-14-48(2,3)67)25(56)18-53(24,51)22-70-44-40(65)37(62)35(60)27(19-54)72-44/h9,14,23-24,26-47,54-55,57-68H,10-13,15-22H2,1-8H3/b14-9+
InChIKey
MCLHEEFYPPASJO-NTEUORMPSA-N
Compound name
17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3-[3-[4,5-dihydroxy-6-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-4,4,8,10-tetramethyl-14-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,5,6,7,9,11,12,13,15,17-dodecahydrocyclopenta[a]phenanthren-16-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

1092.5717 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1093.5790 318.7
[M+Na]+ 1115.5609 320.7
[M-H]- 1091.5644 315.9
[M+NH4]+ 1110.6055 319.1
[M+K]+ 1131.5349 317.1
[M+H-H2O]+ 1075.5690 315.6
[M+HCOO]- 1137.5699 319.3
[M+CH3COO]- 1151.5856 321.3
[M+Na-2H]- 1113.5464 343.6
[M]+ 1092.5712 316.8
[M]- 1092.5722 316.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe