PubChemLite - 1',2'-dihydrochlorobactene (C40H54)

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)/CCCC(C)C)/C)/C)C

InChI

InChI=1S/C40H54/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/h11-12,14-16,18-19,21-31H,13,17,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,30-27+,32-18+,33-19+,34-23+,35-24+,36-26+

InChIKey

QEIVSWXZEWDIPZ-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-decaenyl]-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]+	535.42983	241.2
[M+Na]+	557.41177	240.9
[M-H]-	533.41527	241.2
[M+NH4]+	552.45637	237.3
[M+K]+	573.38571	228.5
[M+H-H2O]+	517.41981	233.3
[M+HCOO]-	579.42075	236.2
[M+CH3COO]-	593.43640	257.2
[M+Na-2H]-	555.39722	225.0
[M]+	534.42200	242.3
[M]-	534.42310	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.42983

241.2

[M+Na]+

557.41177

240.9

[M-H]-

533.41527

241.2

[M+NH4]+

552.45637

237.3

[M+K]+

573.38571

228.5

[M+H-H2O]+

517.41981

233.3

[M+HCOO]-

579.42075

236.2

[M+CH3COO]-

593.43640

257.2

[M+Na-2H]-

555.39722

225.0

[M]+

534.42200

242.3

[M]-

534.42310

242.3

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

1',2'-dihydrochlorobactene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe