PubChemLite - 3a,15a-diacetoxy-23-oxo-7,9(11),24e-lanostatrien-26-oic acid (C34H48O7)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H48O7/c1-19(16-23(37)17-20(2)30(38)39)26-18-29(41-22(4)36)34(9)25-10-11-27-31(5,6)28(40-21(3)35)13-14-32(27,7)24(25)12-15-33(26,34)8/h10,12,17,19,26-29H,11,13-16,18H2,1-9H3,(H,38,39)/b20-17-

InChIKey

RUEBMBLFAJUSGD-JZJYNLBNSA-N

Compound name

(Z)-6-(3,15-diacetyloxy-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]+	569.34728	231.4
[M+Na]+	591.32922	233.7
[M-H]-	567.33272	232.6
[M+NH4]+	586.37382	246.8
[M+K]+	607.30316	231.5
[M+H-H2O]+	551.33726	228.5
[M+HCOO]-	613.33820	232.4
[M+CH3COO]-	627.35385	257.7
[M+Na-2H]-	589.31467	224.7
[M]+	568.33945	233.4
[M]-	568.34055	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

569.34728

231.4

[M+Na]+

591.32922

233.7

[M-H]-

567.33272

232.6

[M+NH4]+

586.37382

246.8

[M+K]+

607.30316

231.5

[M+H-H2O]+

551.33726

228.5

[M+HCOO]-

613.33820

232.4

[M+CH3COO]-

627.35385

257.7

[M+Na-2H]-

589.31467

224.7

[M]+

568.33945

233.4

[M]-

568.34055

233.4

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

3a,15a-diacetoxy-23-oxo-7,9(11),24e-lanostatrien-26-oic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe