1alpha,3beta-diacetoxycholesta-5,7-diene (C31H48O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3([C@H](C[C@@H](C4)OC(=O)C)OC(=O)C)C)C

InChI

InChI=1S/C31H48O4/c1-19(2)9-8-10-20(3)26-13-14-27-25-12-11-23-17-24(34-21(4)32)18-29(35-22(5)33)31(23,7)28(25)15-16-30(26,27)6/h11-12,19-20,24,26-29H,8-10,13-18H2,1-7H3/t20-,24-,26-,27+,28+,29+,30-,31+/m1/s1

InChIKey

ZJSVLATWWDIYJS-LNNOUWJJSA-N

Compound name

[(1S,3R,9S,10R,13R,14R,17R)-1-acetyloxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

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]+	485.362536	225.5
[M+Na]+	507.344478	226.5
[M-H]-	483.347984	228.1
[M+NH4]+	502.389083	241.4
[M+K]+	523.318418	222.3
[M+H-H2O]+	467.352520	219.1
[M+HCOO]-	529.353461	230.0
[M+CH3COO]-	543.369111	245.3
[M+Na-2H]-	505.329926	217.4
[M]+	484.35471142	225.1
[M]-	484.35580858	225.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

485.362536

225.5

[M+Na]+

507.344478

226.5

[M-H]-

483.347984

228.1

[M+NH4]+

502.389083

241.4

[M+K]+

523.318418

222.3

[M+H-H2O]+

467.352520

219.1

[M+HCOO]-

529.353461

230.0

[M+CH3COO]-

543.369111

245.3

[M+Na-2H]-

505.329926

217.4

[M]+

484.35471142

225.1

[M]-

484.35580858

225.1

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

1alpha,3beta-diacetoxycholesta-5,7-diene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe