CID 156613030

Chebi:178103

Structural Information

Molecular Formula
C27H44O11S
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)OS(=O)(=O)O)O)C)C)O
InChI
InChI=1S/C27H44O11S/c1-13(28)17-6-7-18-16-5-4-14-12-15(8-10-26(14,2)19(16)9-11-27(17,18)3)36-25-21(30)22(38-39(33,34)35)20(29)23(37-25)24(31)32/h13-23,25,28-30H,4-12H2,1-3H3,(H,31,32)(H,33,34,35)/t13-,14+,15+,16-,17+,18-,19-,20-,21+,22-,23-,25+,26-,27+/m0/s1
InChIKey
DZRVFQXQIDBRQP-GYDHMEJXSA-N
Compound name
(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-[[(3R,5R,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-sulfooxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

576.26044 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.26772 219.3
[M+Na]+ 599.24966 219.0
[M+NH4]+ 594.29426 223.9
[M+K]+ 615.22360 217.2
[M-H]- 575.25316 216.7
[M+Na-2H]- 597.23511 215.2
[M]+ 576.25989 218.4
[M]- 576.26099 218.4
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.