PubChemLite - 4-(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)pentanoic acid (C27H38O6)

Structural Information

Molecular Formula

SMILES

CC(CCC(=O)O)C1CC(=O)C2(C1(CC(=O)C3=C2C(CC4C3(CCC(=O)C4(C)C)C)O)C)C

InChI

InChI=1S/C27H38O6/c1-14(7-8-21(32)33)15-11-20(31)27(6)23-16(28)12-18-24(2,3)19(30)9-10-25(18,4)22(23)17(29)13-26(15,27)5/h14-16,18,28H,7-13H2,1-6H3,(H,32,33)

InChIKey

INIPQDKLXQHEAJ-UHFFFAOYSA-N

Compound name

4-(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)pentanoic acid

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]+	459.27413	203.8
[M+Na]+	481.25607	210.6
[M-H]-	457.25957	205.5
[M+NH4]+	476.30067	224.0
[M+K]+	497.23001	205.8
[M+H-H2O]+	441.26411	200.8
[M+HCOO]-	503.26505	207.8
[M+CH3COO]-	517.28070	236.2
[M+Na-2H]-	479.24152	201.5
[M]+	458.26630	203.1
[M]-	458.26740	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.27413

203.8

[M+Na]+

481.25607

210.6

[M-H]-

457.25957

205.5

[M+NH4]+

476.30067

224.0

[M+K]+

497.23001

205.8

[M+H-H2O]+

441.26411

200.8

[M+HCOO]-

503.26505

207.8

[M+CH3COO]-

517.28070

236.2

[M+Na-2H]-

479.24152

201.5

[M]+

458.26630

203.1

[M]-

458.26740

203.1

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

4-(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)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe