PubChemLite - 4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid (C27H40O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O6/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/h14-16,18-19,28,30H,7-13H2,1-6H3,(H,32,33)

InChIKey

YBGBNHHXOJXFNM-UHFFFAOYSA-N

Compound name

4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1H-cyclopenta[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]+	461.28978	206.7
[M+Na]+	483.27172	212.9
[M-H]-	459.27522	207.1
[M+NH4]+	478.31632	226.3
[M+K]+	499.24566	208.1
[M+H-H2O]+	443.27976	204.2
[M+HCOO]-	505.28070	209.0
[M+CH3COO]-	519.29635	234.8
[M+Na-2H]-	481.25717	204.0
[M]+	460.28195	205.1
[M]-	460.28305	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.28978

206.7

[M+Na]+

483.27172

212.9

[M-H]-

459.27522

207.1

[M+NH4]+

478.31632

226.3

[M+K]+

499.24566

208.1

[M+H-H2O]+

443.27976

204.2

[M+HCOO]-

505.28070

209.0

[M+CH3COO]-

519.29635

234.8

[M+Na-2H]-

481.25717

204.0

[M]+

460.28195

205.1

[M]-

460.28305

205.1

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

4-(3,7-dihydroxy-4,4,10,13,14-pentamethyl-11,15-dioxo-2,3,5,6,7,12,16,17-octahydro-1h-cyclopenta[a]phenanthren-17-yl)pentanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe