CID 156613045

Chebi:178107

Structural Information

Molecular Formula
C26H38O11
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)O)O
InChI
InChI=1S/C26H38O11/c1-24-7-5-12(36-22-19(30)17(28)18(29)20(37-22)21(31)32)9-11(24)3-4-13-14-6-8-26(35,23(33)34)25(14,2)10-15(27)16(13)24/h11-14,16-20,22,28-30,35H,3-10H2,1-2H3,(H,31,32)(H,33,34)/t11-,12-,13+,14+,16-,17+,18+,19-,20+,22-,24+,25+,26+/m1/s1
InChIKey
DUGCRLFACJHMID-KIFSAKCFSA-N
Compound name
(2S,3S,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]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2414 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.24868 217.4
[M+Na]+ 549.23062 218.4
[M-H]- 525.23412 216.3
[M+NH4]+ 544.27522 227.6
[M+K]+ 565.20456 218.0
[M+H-H2O]+ 509.23866 214.5
[M+HCOO]- 571.23960 210.6
[M+CH3COO]- 585.25525 240.5
[M+Na-2H]- 547.21607 213.7
[M]+ 526.24085 211.1
[M]- 526.24195 211.1
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.