CID 137656558

Chembl4106205

Structural Information

Molecular Formula
C30H42O8
SMILES
CC(CC(=O)CC(C)(C(=O)O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)O)C)C
InChI
InChI=1S/C30H42O8/c1-15(10-16(31)13-29(6,38)25(36)37)17-11-22(35)30(7)24-18(32)12-20-26(2,3)21(34)8-9-27(20,4)23(24)19(33)14-28(17,30)5/h15,17-18,20,32,38H,8-14H2,1-7H3,(H,36,37)/t15?,17-,18+,20+,27+,28-,29?,30+/m1/s1
InChIKey
ZKHZGAPANLMARS-TURBMSBNSA-N
Compound name
2-hydroxy-6-[(5R,7S,10S,13R,14R,17R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.28796 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.29524 217.6
[M+Na]+ 553.27718 222.2
[M-H]- 529.28068 217.2
[M+NH4]+ 548.32178 233.8
[M+K]+ 569.25112 219.5
[M+H-H2O]+ 513.28522 216.9
[M+HCOO]- 575.28616 216.9
[M+CH3COO]- 589.30181 248.1
[M+Na-2H]- 551.26263 216.2
[M]+ 530.28741 217.9
[M]- 530.28851 217.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.