PubChemLite - Nsc667677 (C23H30N2)

Structural Information

Molecular Formula

SMILES

CC12CC/C(=C\C#N)/CC1CCC3C2CCC\4(C3CC/C4=C\C#N)C

InChI

InChI=1S/C23H30N2/c1-22-12-8-21-19(20(22)6-4-17(22)10-14-25)5-3-18-15-16(9-13-24)7-11-23(18,21)2/h9-10,18-21H,3-8,11-12,15H2,1-2H3/b16-9+,17-10+

InChIKey

YROLUXSXQBKIOM-CZCYGEDCSA-N

Compound name

(2E)-2-[(17E)-17-(cyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-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]+	335.24818	187.4
[M+Na]+	357.23012	199.0
[M-H]-	333.23362	191.6
[M+NH4]+	352.27472	202.9
[M+K]+	373.20406	181.8
[M+H-H2O]+	317.23816	173.4
[M+HCOO]-	379.23910	191.2
[M+CH3COO]-	393.25475	192.4
[M+Na-2H]-	355.21557	185.3
[M]+	334.24035	173.9
[M]-	334.24145	173.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

335.24818

187.4

[M+Na]+

357.23012

199.0

[M-H]-

333.23362

191.6

[M+NH4]+

352.27472

202.9

[M+K]+

373.20406

181.8

[M+H-H2O]+

317.23816

173.4

[M+HCOO]-

379.23910

191.2

[M+CH3COO]-

393.25475

192.4

[M+Na-2H]-

355.21557

185.3

[M]+

334.24035

173.9

[M]-

334.24145

173.9

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

Nsc667677

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe