PubChemLite - Nsc373966 (C32H41NO2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CCC1)(C)C)/C=C/C(=C\C=C\C(=C\C(=O)OC2=CC3=C(C=C2)NC(C=C3C)(C)C)\C)/C

InChI

InChI=1S/C32H41NO2/c1-22(14-16-28-24(3)13-10-18-31(28,5)6)11-9-12-23(2)19-30(34)35-26-15-17-29-27(20-26)25(4)21-32(7,8)33-29/h9,11-12,14-17,19-21,33H,10,13,18H2,1-8H3/b12-9+,16-14+,22-11-,23-19+

InChIKey

CQVUCZWJJURYFZ-POALRIMFSA-N

Compound name

(2,2,4-trimethyl-1H-quinolin-6-yl) (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoate

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]+	472.32100	219.7
[M+Na]+	494.30294	223.7
[M-H]-	470.30644	222.6
[M+NH4]+	489.34754	230.9
[M+K]+	510.27688	215.7
[M+H-H2O]+	454.31098	211.2
[M+HCOO]-	516.31192	228.7
[M+CH3COO]-	530.32757	239.1
[M+Na-2H]-	492.28839	213.8
[M]+	471.31317	217.8
[M]-	471.31427	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.32100

219.7

[M+Na]+

494.30294

223.7

[M-H]-

470.30644

222.6

[M+NH4]+

489.34754

230.9

[M+K]+

510.27688

215.7

[M+H-H2O]+

454.31098

211.2

[M+HCOO]-

516.31192

228.7

[M+CH3COO]-

530.32757

239.1

[M+Na-2H]-

492.28839

213.8

[M]+

471.31317

217.8

[M]-

471.31427

217.8

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

Nsc373966

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe