PubChemLite - Hydroxychlorobactene (C40H54O)

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)O)/C)/C)C

InChI

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

InChIKey

RIDGLTKNIODKLC-YWCRMUQNSA-N

Compound name

(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2,6,10,14,19,23-hexamethyl-25-(2,3,6-trimethylphenyl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-2-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	233.7
[M+Na]+	573.40672	238.5
[M+NH4]+	568.45132	233.0
[M+K]+	589.38066	234.7
[M-H]-	549.41022	226.3
[M+Na-2H]-	571.39217	236.4
[M]+	550.41695	231.9
[M]-	550.41805	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.42478

233.7

[M+Na]+

573.40672

238.5

[M+NH4]+

568.45132

233.0

[M+K]+

589.38066

234.7

[M-H]-

549.41022

226.3

[M+Na-2H]-

571.39217

236.4

[M]+

550.41695

231.9

[M]-

550.41805

231.9

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

Hydroxychlorobactene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe