(3s,5s,9s,10s,13r,14s,17r)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one (C27H44O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@]3(C2=CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)O)C)O

InChI

InChI=1S/C27H44O4/c1-17(2)7-6-8-18(3)20-10-12-26(30)23-16-22(29)21-15-19(28)9-11-24(21,4)27(23,31)14-13-25(20,26)5/h16-21,28,30-31H,6-15H2,1-5H3/t18-,19+,20-,21-,24+,25-,26-,27-/m1/s1

InChIKey

VLVFQEPKPIFGQX-FRXXJFEDSA-N

Compound name

(3S,5S,9S,10S,13R,14S,17R)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	433.331246	209.8
[M+Na]+	455.313188	213.4
[M-H]-	431.316694	209.3
[M+NH4]+	450.357793	230.1
[M+K]+	471.287128	207.5
[M+H-H2O]+	415.321230	205.4
[M+HCOO]-	477.322171	211.6
[M+CH3COO]-	491.337821	227.4
[M+Na-2H]-	453.298636	206.7
[M]+	432.32342142	205.0
[M]-	432.32451858	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.331246

209.8

[M+Na]+

455.313188

213.4

[M-H]-

431.316694

209.3

[M+NH4]+

450.357793

230.1

[M+K]+

471.287128

207.5

[M+H-H2O]+

415.321230

205.4

[M+HCOO]-

477.322171

211.6

[M+CH3COO]-

491.337821

227.4

[M+Na-2H]-

453.298636

206.7

[M]+

432.32342142

205.0

[M]-

432.32451858

205.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

(3s,5s,9s,10s,13r,14s,17r)-3,9,14-trihydroxy-10,13-dimethyl-17-[(2r)-6-methylheptan-2-yl]-1,2,3,4,5,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-6-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe