PubChemLite - Nsc679436 (C29H34O7S)

Structural Information

Molecular Formula

SMILES

CC1=C2C(CC3C(C2=C(C=C1)OS(=O)(=O)C4=CC=CC=C4)CCC5(C3CCC5OC(=O)C)C)OC(=O)C

InChI

InChI=1S/C29H34O7S/c1-17-10-12-24(36-37(32,33)20-8-6-5-7-9-20)28-21-14-15-29(4)23(11-13-26(29)35-19(3)31)22(21)16-25(27(17)28)34-18(2)30/h5-10,12,21-23,25-26H,11,13-16H2,1-4H3

InChIKey

NWSKZONLOLFCHR-UHFFFAOYSA-N

Compound name

[6-acetyloxy-1-(benzenesulfonyloxy)-4,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-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]+	527.20978	223.9
[M+Na]+	549.19172	227.5
[M-H]-	525.19522	230.7
[M+NH4]+	544.23632	236.0
[M+K]+	565.16566	224.9
[M+H-H2O]+	509.19976	217.0
[M+HCOO]-	571.20070	228.6
[M+CH3COO]-	585.21635	244.6
[M+Na-2H]-	547.17717	222.8
[M]+	526.20195	228.7
[M]-	526.20305	228.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.20978

223.9

[M+Na]+

549.19172

227.5

[M-H]-

525.19522

230.7

[M+NH4]+

544.23632

236.0

[M+K]+

565.16566

224.9

[M+H-H2O]+

509.19976

217.0

[M+HCOO]-

571.20070

228.6

[M+CH3COO]-

585.21635

244.6

[M+Na-2H]-

547.17717

222.8

[M]+

526.20195

228.7

[M]-

526.20305

228.7

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

Nsc679436

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe