PubChemLite - 82962-34-3 (C38H65BrO2)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)CCCCCCCCCCBr)C)C

InChI

InChI=1S/C38H65BrO2/c1-28(2)15-14-16-29(3)33-20-21-34-32-19-18-30-27-31(22-24-37(30,4)35(32)23-25-38(33,34)5)41-36(40)17-12-10-8-6-7-9-11-13-26-39/h18,28-29,31-35H,6-17,19-27H2,1-5H3

InChIKey

DIPGSHTZYTZXEJ-UHFFFAOYSA-N

Compound name

[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 11-bromoundecanoate

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]+	633.42408	269.7
[M+Na]+	655.40602	268.7
[M-H]-	631.40952	271.9
[M+NH4]+	650.45062	282.8
[M+K]+	671.37996	254.5
[M+H-H2O]+	615.41406	267.5
[M+HCOO]-	677.41500	269.1
[M+CH3COO]-	691.43065	264.5
[M+Na-2H]-	653.39147	258.1
[M]+	632.41625	285.8
[M]-	632.41735	285.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.42408

269.7

[M+Na]+

655.40602

268.7

[M-H]-

631.40952

271.9

[M+NH4]+

650.45062

282.8

[M+K]+

671.37996

254.5

[M+H-H2O]+

615.41406

267.5

[M+HCOO]-

677.41500

269.1

[M+CH3COO]-

691.43065

264.5

[M+Na-2H]-

653.39147

258.1

[M]+

632.41625

285.8

[M]-

632.41735

285.8

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

82962-34-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe