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]+ 527.248676 217.4
[M+Na]+ 549.230618 218.4
[M-H]- 525.234124 216.3
[M+NH4]+ 544.275223 227.6
[M+K]+ 565.204558 218.0
[M+H-H2O]+ 509.238660 214.5
[M+HCOO]- 571.239601 210.6
[M+CH3COO]- 585.255251 240.5
[M+Na-2H]- 547.216066 213.7
[M]+ 526.24085142 211.1
[M]- 526.24194858 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.