PubChemLite - 1,2,3-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene (C40H50)

Structural Information

Molecular Formula

SMILES

CC1=C(C(CC=C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C

InChI

InChI=1S/C40H50/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-28H,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

MMDGAHBFSCOGTN-GEWAIPMNSA-N

Compound name

1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

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]+	531.39852	234.7
[M+Na]+	553.38046	237.1
[M-H]-	529.38396	238.7
[M+NH4]+	548.42506	243.1
[M+K]+	569.35440	224.8
[M+H-H2O]+	513.38850	226.6
[M+HCOO]-	575.38944	246.8
[M+CH3COO]-	589.40509	255.3
[M+Na-2H]-	551.36591	222.1
[M]+	530.39069	234.4
[M]-	530.39179	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.39852

234.7

[M+Na]+

553.38046

237.1

[M-H]-

529.38396

238.7

[M+NH4]+

548.42506

243.1

[M+K]+

569.35440

224.8

[M+H-H2O]+

513.38850

226.6

[M+HCOO]-

575.38944

246.8

[M+CH3COO]-

589.40509

255.3

[M+Na-2H]-

551.36591

222.1

[M]+

530.39069

234.4

[M]-

530.39179

234.4

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

1,2,3-trimethyl-4-[(1e,3e,5e,7e,9e,11e,13e,15e,17e)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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