PubChemLite - Nsc667678 (C29H47N)

Structural Information

Molecular Formula

SMILES

CC(C)CCCC(C)C1CCC2C1(CCC3C2C/C(=C\C#N)/C4C3(CCCC4)C)C

InChI

InChI=1S/C29H47N/c1-20(2)9-8-10-21(3)24-12-13-26-23-19-22(15-18-30)25-11-6-7-16-28(25,4)27(23)14-17-29(24,26)5/h15,20-21,23-27H,6-14,16-17,19H2,1-5H3/b22-15+

InChIKey

LJPNKLWQUQWNIQ-PXLXIMEGSA-N

Compound name

(2E)-2-[10,13-dimethyl-17-(6-methylheptan-2-yl)-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-ylidene]acetonitrile

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]+	410.37813	208.4
[M+Na]+	432.36007	213.9
[M-H]-	408.36357	210.7
[M+NH4]+	427.40467	226.1
[M+K]+	448.33401	199.8
[M+H-H2O]+	392.36811	195.8
[M+HCOO]-	454.36905	211.1
[M+CH3COO]-	468.38470	238.5
[M+Na-2H]-	430.34552	201.9
[M]+	409.37030	196.2
[M]-	409.37140	196.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

410.37813

208.4

[M+Na]+

432.36007

213.9

[M-H]-

408.36357

210.7

[M+NH4]+

427.40467

226.1

[M+K]+

448.33401

199.8

[M+H-H2O]+

392.36811

195.8

[M+HCOO]-

454.36905

211.1

[M+CH3COO]-

468.38470

238.5

[M+Na-2H]-

430.34552

201.9

[M]+

409.37030

196.2

[M]-

409.37140

196.2

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

Nsc667678

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe