PubChemLite - Nonaprene (C45H64)

Structural Information

Molecular Formula

SMILES

CC1=CCC(C(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)CC=C(C)C

InChI

InChI=1S/C45H64/c1-35(2)19-15-22-39(7)25-17-27-40(8)26-16-23-37(5)20-13-14-21-38(6)24-18-28-41(9)30-34-44-42(10)31-33-43(45(44,11)12)32-29-36(3)4/h13-14,16-21,23-31,34,43-44H,15,22,32-33H2,1-12H3/b14-13+,23-16+,24-18+,27-17+,34-30+,37-20+,38-21+,39-25+,40-26+,41-28+

InChIKey

DFDWGGSDLBSJMW-LXKGNRKPSA-N

Compound name

6-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,5,5-trimethyl-4-(3-methylbut-2-enyl)cyclohexene

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]+	605.50808	246.6
[M+Na]+	627.49002	263.0
[M-H]-	603.49352	244.3
[M+NH4]+	622.53462	258.4
[M+K]+	643.46396	264.4
[M+H-H2O]+	587.49806	247.1
[M+HCOO]-	649.49900	251.8
[M+CH3COO]-	663.51465	269.6
[M+Na-2H]-	625.47547	238.8
[M]+	604.50025	245.5
[M]-	604.50135	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

605.50808

246.6

[M+Na]+

627.49002

263.0

[M-H]-

603.49352

244.3

[M+NH4]+

622.53462

258.4

[M+K]+

643.46396

264.4

[M+H-H2O]+

587.49806

247.1

[M+HCOO]-

649.49900

251.8

[M+CH3COO]-

663.51465

269.6

[M+Na-2H]-

625.47547

238.8

[M]+

604.50025

245.5

[M]-

604.50135

245.5

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

Nonaprene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe