PubChemLite - 3,11-dioxo-4beta,7beta,15alpha-trihydroxy-5alpha-lanost-8-en-24-oic acid (C27H40O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C27H40O7/c1-14(6-7-21(33)34)15-10-20(32)27(5)23-16(29)11-18-24(2,9-8-19(31)25(18,3)13-28)22(23)17(30)12-26(15,27)4/h14-16,18,20,28-29,32H,6-13H2,1-5H3,(H,33,34)

InChIKey

PWSMDKBWXADYJS-UHFFFAOYSA-N

Compound name

4-[7,15-dihydroxy-4-(hydroxymethyl)-4,10,13,14-tetramethyl-3,11-dioxo-2,5,6,7,12,15,16,17-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]+	477.28468	208.7
[M+Na]+	499.26662	212.8
[M+NH4]+	494.31122	218.0
[M+K]+	515.24056	204.7
[M-H]-	475.27012	206.1
[M+Na-2H]-	497.25207	208.2
[M]+	476.27685	208.6
[M]-	476.27795	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.28468

208.7

[M+Na]+

499.26662

212.8

[M+NH4]+

494.31122

218.0

[M+K]+

515.24056

204.7

[M-H]-

475.27012

206.1

[M+Na-2H]-

497.25207

208.2

[M]+

476.27685

208.6

[M]-

476.27795

208.6

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

3,11-dioxo-4beta,7beta,15alpha-trihydroxy-5alpha-lanost-8-en-24-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe