CID 171120248

(2s,6r)-6-[(5r,10s,12s,13r,14r,15r,17r)-12-carboxyoxy-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid

Structural Information

Molecular Formula
C31H42O10
SMILES
C[C@H](CC(=O)C[C@H](C)C(=O)O)[C@H]1C[C@H]([C@@]2([C@@]1([C@@H](C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)OC(=O)O)C)C)O
InChI
InChI=1S/C31H42O10/c1-14(10-16(32)11-15(2)26(37)38)17-12-21(35)31(7)22-18(33)13-19-28(3,4)20(34)8-9-29(19,5)23(22)24(36)25(30(17,31)6)41-27(39)40/h14-15,17,19,21,25,35H,8-13H2,1-7H3,(H,37,38)(H,39,40)/t14-,15+,17-,19+,21-,25-,29+,30+,31+/m1/s1
InChIKey
UQKDZXAUFJTFHM-JCYGNPIYSA-N
Compound name
(2S,6R)-6-[(5R,10S,12S,13R,14R,15R,17R)-12-carboxyoxy-15-hydroxy-4,4,10,13,14-pentamethyl-3,7,11-trioxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

574.2778 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.28508 220.9
[M+Na]+ 597.26702 224.7
[M-H]- 573.27052 220.2
[M+NH4]+ 592.31162 235.0
[M+K]+ 613.24096 224.0
[M+H-H2O]+ 557.27506 220.8
[M+HCOO]- 619.27600 219.8
[M+CH3COO]- 633.29165 257.3
[M+Na-2H]- 595.25247 216.4
[M]+ 574.27725 223.5
[M]- 574.27835 223.5
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.