CID 71530782

Chembl2331729

Structural Information

Molecular Formula
C31H40O8
SMILES
C[C@H](CC(=O)CC(C)C(=O)OC)[C@H]1CC(=O)[C@@]2([C@@]1(C(=O)C(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C
InChI
InChI=1S/C31H40O8/c1-15(11-17(32)12-16(2)27(38)39-8)18-13-22(35)31(7)23-19(33)14-20-28(3,4)21(34)9-10-29(20,5)24(23)25(36)26(37)30(18,31)6/h15-16,18,20H,9-14H2,1-8H3/t15-,16?,18-,20+,29+,30+,31+/m1/s1
InChIKey
DNSUHQKAVILGDE-IBOMGQAISA-N
Compound name
methyl (6R)-2-methyl-4-oxo-6-[(5R,10S,13R,14R,17R)-4,4,10,13,14-pentamethyl-3,7,11,12,15-pentaoxo-1,2,5,6,16,17-hexahydrocyclopenta[a]phenanthren-17-yl]heptanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

540.27234 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 541.27962 211.4
[M+Na]+ 563.26156 217.6
[M-H]- 539.26506 215.0
[M+NH4]+ 558.30616 229.2
[M+K]+ 579.23550 215.3
[M+H-H2O]+ 523.26960 209.4
[M+HCOO]- 585.27054 215.9
[M+CH3COO]- 599.28619 256.5
[M+Na-2H]- 561.24701 207.8
[M]+ 540.27179 215.7
[M]- 540.27289 215.7
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.