PubChemLite - Schembl3593585 (C40H54O)

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(CCC2(C)C)O)C)/C)/C

InChI

InChI=1S/C40H54O/c1-30(18-13-20-32(3)23-25-36-34(5)22-15-28-39(36,7)8)16-11-12-17-31(2)19-14-21-33(4)24-26-37-35(6)38(41)27-29-40(37,9)10/h11-26,38,41H,27-29H2,1-10H3/b12-11+,18-13+,19-14+,25-23+,26-24+,30-16+,31-17+,32-20+,33-21+

InChIKey

SQSSCRYMQXZJHL-QQGJMDNJSA-N

Compound name

2,4,4-trimethyl-3-[(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]cyclohex-2-en-1-ol

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]+	551.42478	236.7
[M+Na]+	573.40672	237.6
[M-H]-	549.41022	238.7
[M+NH4]+	568.45132	245.5
[M+K]+	589.38066	226.3
[M+H-H2O]+	533.41476	230.3
[M+HCOO]-	595.41570	244.7
[M+CH3COO]-	609.43135	255.3
[M+Na-2H]-	571.39217	223.7
[M]+	550.41695	233.6
[M]-	550.41805	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

236.7

[M+Na]+

573.40672

237.6

[M-H]-

549.41022

238.7

[M+NH4]+

568.45132

245.5

[M+K]+

589.38066

226.3

[M+H-H2O]+

533.41476

230.3

[M+HCOO]-

595.41570

244.7

[M+CH3COO]-

609.43135

255.3

[M+Na-2H]-

571.39217

223.7

[M]+

550.41695

233.6

[M]-

550.41805

233.6

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

Schembl3593585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe