CID 137656557

Chembl4106204

Structural Information

Molecular Formula
C30H40O7
SMILES
CC(CC(=O)CC(C)C(=O)O)C1=CC(=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/C30H40O7/c1-15(10-17(31)11-16(2)26(36)37)18-12-23(35)30(7)25-19(32)13-21-27(3,4)22(34)8-9-28(21,5)24(25)20(33)14-29(18,30)6/h12,15-16,19,21,32H,8-11,13-14H2,1-7H3,(H,36,37)/t15?,16?,19-,21-,28-,29+,30-/m0/s1
InChIKey
YBFMHFRKIFVPJA-QVYBOAIUSA-N
Compound name
6-[(5R,7S,10S,13R,14R)-7-hydroxy-4,4,10,13,14-pentamethyl-3,11,15-trioxo-1,2,5,6,7,12-hexahydrocyclopenta[a]phenanthren-17-yl]-2-methyl-4-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.2774 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.28468 213.6
[M+Na]+ 535.26662 219.3
[M-H]- 511.27012 215.0
[M+NH4]+ 530.31122 231.2
[M+K]+ 551.24056 215.9
[M+H-H2O]+ 495.27466 211.4
[M+HCOO]- 557.27560 216.3
[M+CH3COO]- 571.29125 247.7
[M+Na-2H]- 533.25207 209.6
[M]+ 512.27685 215.0
[M]- 512.27795 215.0
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.