CID 171118691

(15z)-chlorobactene

Structural Information

Molecular Formula
C40H52
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\CC(C)C=C(C)C)/C)/C)C
InChI
InChI=1S/C40H52/c1-31(2)30-36(7)25-17-23-33(4)19-13-11-12-18-32(3)20-14-15-21-34(5)22-16-24-35(6)26-29-40-38(9)28-27-37(8)39(40)10/h11-24,26-30,36H,25H2,1-10H3/b13-11+,15-14-,18-12+,22-16+,23-17+,29-26+,32-20+,33-19+,34-21+,35-24+
InChIKey
WNSZZXFZFSZZEW-OFNACECSSA-N
Compound name
2-[(1E,3E,5E,7E,9Z,11E,13E,15E,17E,19E)-3,7,12,18,22,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-1,3,4-trimethylbenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

532.4069 Da
Monoisotopic Mass

14.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.41418 239.1
[M+Na]+ 555.39612 239.1
[M-H]- 531.39962 239.1
[M+NH4]+ 550.44072 236.3
[M+K]+ 571.37006 226.2
[M+H-H2O]+ 515.40416 231.3
[M+HCOO]- 577.40510 235.7
[M+CH3COO]- 591.42075 255.8
[M+Na-2H]- 553.38157 223.0
[M]+ 532.40635 239.4
[M]- 532.40745 239.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.