PubChemLite - (24e)-15alpha-acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid (C32H46O6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C32H46O6/c1-18(15-21(34)16-19(2)28(36)37)24-17-27(38-20(3)33)32(8)23-9-10-25-29(4,5)26(35)12-13-30(25,6)22(23)11-14-31(24,32)7/h9,11,16,18,24-27,35H,10,12-15,17H2,1-8H3,(H,36,37)/b19-16-

InChIKey

LFZXDPZHYHAKCQ-MNDPQUGUSA-N

Compound name

(Z)-6-(15-acetyloxy-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxohept-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]+	527.33675	224.9
[M+Na]+	549.31869	228.0
[M-H]-	525.32219	225.3
[M+NH4]+	544.36329	241.7
[M+K]+	565.29263	224.3
[M+H-H2O]+	509.32673	221.9
[M+HCOO]-	571.32767	225.8
[M+CH3COO]-	585.34332	248.5
[M+Na-2H]-	547.30414	218.9
[M]+	526.32892	224.4
[M]-	526.33002	224.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.33675

224.9

[M+Na]+

549.31869

228.0

[M-H]-

525.32219

225.3

[M+NH4]+

544.36329

241.7

[M+K]+

565.29263

224.3

[M+H-H2O]+

509.32673

221.9

[M+HCOO]-

571.32767

225.8

[M+CH3COO]-

585.34332

248.5

[M+Na-2H]-

547.30414

218.9

[M]+

526.32892

224.4

[M]-

526.33002

224.4

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

(24e)-15alpha-acetoxy-3alpha-hydroxy-23-oxo-7,9(11),24-lanostatrien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe