CID 156613032

Chebi:178108

Structural Information

Molecular Formula
C26H38O14S
SMILES
C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)O)O)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O
InChI
InChI=1S/C26H38O14S/c1-24-7-5-12(38-22-18(29)19(40-41(35,36)37)17(28)20(39-22)21(30)31)9-11(24)3-4-13-14-6-8-26(34,23(32)33)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-29,34H,3-10H2,1-2H3,(H,30,31)(H,32,33)(H,35,36,37)/t11-,12-,13+,14+,16-,17+,18-,19+,20+,22-,24+,25+,26+/m1/s1
InChIKey
SZRSGILSSQWABQ-GVGHDQGYSA-N
Compound name
(2S,3R,4S,5R,6R)-6-[[(3R,5R,8S,9S,10S,13S,14S,17R)-17-carboxy-17-hydroxy-10,13-dimethyl-11-oxo-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3,5-dihydroxy-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

606.19824 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.20552 221.0
[M+Na]+ 629.18746 224.0
[M-H]- 605.19096 217.9
[M+NH4]+ 624.23206 221.9
[M+K]+ 645.16140 219.3
[M+H-H2O]+ 589.19550 209.6
[M+HCOO]- 651.19644 224.2
[M+CH3COO]- 665.21209 251.3
[M+Na-2H]- 627.17291 238.6
[M]+ 606.19769 225.3
[M]- 606.19879 225.3
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.