Zuyoxncabkzxmw-uhfffaoysa-n (C29H38O3S)

Structural Information

Molecular Formula

SMILES

CC(=O)OC1CCC2C1(CCC3C2CCC4(C3(CC=C(C4=O)SCC5=CC=CC=C5)C)C)C

InChI

InChI=1S/C29H38O3S/c1-19(30)32-25-11-10-22-21-12-16-29(4)26(31)24(33-18-20-8-6-5-7-9-20)14-17-28(29,3)23(21)13-15-27(22,25)2/h5-9,14,21-23,25H,10-13,15-18H2,1-4H3

InChIKey

ZUYOXNCABKZXMW-UHFFFAOYSA-N

Compound name

(3-benzylsulfanyl-5,10,13-trimethyl-4-oxo-6,7,8,9,11,12,14,15,16,17-decahydro-1H-cyclopenta[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]+	467.261456	214.0
[M+Na]+	489.243398	218.3
[M-H]-	465.246904	220.0
[M+NH4]+	484.288003	232.9
[M+K]+	505.217338	212.4
[M+H-H2O]+	449.251440	205.9
[M+HCOO]-	511.252381	217.7
[M+CH3COO]-	525.268031	220.4
[M+Na-2H]-	487.228846	211.7
[M]+	466.25363142	213.1
[M]-	466.25472858	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.261456

214.0

[M+Na]+

489.243398

218.3

[M-H]-

465.246904

220.0

[M+NH4]+

484.288003

232.9

[M+K]+

505.217338

212.4

[M+H-H2O]+

449.251440

205.9

[M+HCOO]-

511.252381

217.7

[M+CH3COO]-

525.268031

220.4

[M+Na-2H]-

487.228846

211.7

[M]+

466.25363142

213.1

[M]-

466.25472858

213.1

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

Zuyoxncabkzxmw-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe