CID 122196590

Chembl3638296

Structural Information

Molecular Formula
C26H38O8
SMILES
C[C@]12CC[C@@H]3[C@H]4CC[C@H](C[C@H]4CC[C@H]3[C@@H]1CC[C@]2(C#C)O)OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI
InChI=1S/C26H38O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,13-22,24,27-29,32H,4-12H2,2H3,(H,30,31)/t13-,14-,15+,16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1
InChIKey
PBDWQQNKJZGOEK-QYCSEOFDSA-N
Compound name
(2S,3S,4S,5R)-6-[[(3R,5R,8R,9R,10S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-2,3,4,5,6,7,8,9,10,11,12,14,15,16-tetradecahydro-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

478.25668 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.26396 213.2
[M+Na]+ 501.24590 219.4
[M-H]- 477.24940 212.6
[M+NH4]+ 496.29050 223.6
[M+K]+ 517.21984 208.9
[M+H-H2O]+ 461.25394 203.9
[M+HCOO]- 523.25488 206.3
[M+CH3COO]- 537.27053 234.1
[M+Na-2H]- 499.23135 207.6
[M]+ 478.25613 200.0
[M]- 478.25723 200.0
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.