(24e)-3alpha-acetoxy-15alpha,22s-dihydroxylanosta-7,9(11),24-trien-26-oic acid (C32H48O6)

Structural Information

Molecular Formula

SMILES

CC(C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(C4(C)C)OC(=O)C)C)C)C)O)C(C/C=C(\C)/C(=O)O)O

InChI

InChI=1S/C32H48O6/c1-18(28(36)37)9-11-24(34)19(2)23-17-26(35)32(8)22-10-12-25-29(4,5)27(38-20(3)33)14-15-30(25,6)21(22)13-16-31(23,32)7/h9-10,13,19,23-27,34-35H,11-12,14-17H2,1-8H3,(H,36,37)/b18-9+

InChIKey

VMVPNJFQQSEVKB-GIJQJNRQSA-N

Compound name

(E)-6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-5-hydroxy-2-methylhept-2-enoic 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]+	529.352376	227.6
[M+Na]+	551.334318	230.0
[M-H]-	527.337824	226.7
[M+NH4]+	546.378923	243.7
[M+K]+	567.308258	226.3
[M+H-H2O]+	511.342360	225.0
[M+HCOO]-	573.343301	226.7
[M+CH3COO]-	587.358951	247.2
[M+Na-2H]-	549.319766	221.1
[M]+	528.34455142	226.1
[M]-	528.34564858	226.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.352376

227.6

[M+Na]+

551.334318

230.0

[M-H]-

527.337824

226.7

[M+NH4]+

546.378923

243.7

[M+K]+

567.308258

226.3

[M+H-H2O]+

511.342360

225.0

[M+HCOO]-

573.343301

226.7

[M+CH3COO]-

587.358951

247.2

[M+Na-2H]-

549.319766

221.1

[M]+

528.34455142

226.1

[M]-

528.34564858

226.1

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

(24e)-3alpha-acetoxy-15alpha,22s-dihydroxylanosta-7,9(11),24-trien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe