CID 171117823

Vernoglabroside

Structural Information

Molecular Formula
C35H58O10
SMILES
C[C@@H]1[C@](O1)([C@H](C[C@@H](C)[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)O)C(C)C
InChI
InChI=1S/C35H58O10/c1-16(2)35(18(4)45-35)26(39)11-17(3)28-24(38)14-22-27-21(8-10-34(22,28)6)33(5)9-7-20(12-19(33)13-23(27)37)43-32-31(42)30(41)29(40)25(15-36)44-32/h16-22,24-32,36,38-42H,7-15H2,1-6H3/t17-,18-,19-,20+,21+,22+,24+,25-,26+,27-,28+,29-,30+,31-,32-,33+,34+,35+/m1/s1
InChIKey
IYVPINFYGMNYDB-LMUBAVGCSA-N
Compound name
(3S,5R,8R,9S,10S,13S,14S,16S,17R)-16-hydroxy-17-[(2R,4S)-4-hydroxy-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

638.403 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.41028 237.5
[M+Na]+ 661.39222 237.3
[M-H]- 637.39572 239.2
[M+NH4]+ 656.43682 238.2
[M+K]+ 677.36616 238.3
[M+H-H2O]+ 621.40026 236.7
[M+HCOO]- 683.40120 224.3
[M+CH3COO]- 697.41685 266.5
[M+Na-2H]- 659.37767 257.9
[M]+ 638.40245 242.0
[M]- 638.40355 242.0
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.