PubChemLite - Chlorobactene (C40H52)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H52/c1-31(2)17-13-20-34(5)23-15-25-35(6)24-14-21-32(3)18-11-12-19-33(4)22-16-26-36(7)27-30-40-38(9)29-28-37(8)39(40)10/h11-12,14-19,21-30H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChIKey

VJASLAGEYVTOGS-IQAIWTHGSA-N

Compound name

2-[(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]-1,3,4-trimethylbenzene

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]+	533.41418	245.9
[M+Na]+	555.39612	240.5
[M+NH4]+	550.44072	234.7
[M+K]+	571.37006	237.6
[M-H]-	531.39962	228.5
[M+Na-2H]-	553.38157	243.2
[M]+	532.40635	234.0
[M]-	532.40745	234.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.41418

245.9

[M+Na]+

555.39612

240.5

[M+NH4]+

550.44072

234.7

[M+K]+

571.37006

237.6

[M-H]-

531.39962

228.5

[M+Na-2H]-

553.38157

243.2

[M]+

532.40635

234.0

[M]-

532.40745

234.0

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

Chlorobactene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe