PubChemLite - Schembl2833684 (C42H62O3)

Structural Information

Molecular Formula

SMILES

C/C(=C\C=C\C(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(/C)\C=C\C=C(/C)\CCCC(C)(C)OC)/C=O)\C)\C)/CCCC(C)(C)OC

InChI

InChI=1S/C42H62O3/c1-35(21-14-22-36(2)23-15-25-38(4)28-18-32-41(6,7)44-10)20-12-13-30-40(34-43)31-17-27-37(3)24-16-26-39(5)29-19-33-42(8,9)45-11/h12-17,20-27,30-31,34H,18-19,28-29,32-33H2,1-11H3/b13-12+,21-14+,23-15+,24-16+,31-17+,35-20+,36-22+,37-27+,38-25+,39-26+,40-30-

InChIKey

PNTYNLHQUBJAGK-ZSYYIMSESA-N

Compound name

(2Z,4E,6E,8E,10E,12E,14E)-19-methoxy-2-[(1E,3E,5E,7E)-12-methoxy-4,8,12-trimethyltrideca-1,3,5,7-tetraenyl]-7,11,15,19-tetramethylicosa-2,4,6,8,10,12,14-heptaenal

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]+	615.47718	243.4
[M+Na]+	637.45912	256.1
[M-H]-	613.46262	244.2
[M+NH4]+	632.50372	257.5
[M+K]+	653.43306	260.2
[M+H-H2O]+	597.46716	242.8
[M+HCOO]-	659.46810	247.9
[M+CH3COO]-	673.48375	266.4
[M+Na-2H]-	635.44457	234.5
[M]+	614.46935	245.9
[M]-	614.47045	245.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

615.47718

243.4

[M+Na]+

637.45912

256.1

[M-H]-

613.46262

244.2

[M+NH4]+

632.50372

257.5

[M+K]+

653.43306

260.2

[M+H-H2O]+

597.46716

242.8

[M+HCOO]-

659.46810

247.9

[M+CH3COO]-

673.48375

266.4

[M+Na-2H]-

635.44457

234.5

[M]+

614.46935

245.9

[M]-

614.47045

245.9

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

Schembl2833684

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe