CID 14443691

Bisdehydro-beta-carotene/ tetradehydro-beta-carotene

Structural Information

Molecular Formula
C40H52
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/C2=C(C=CCC2(C)C)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-28H,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+
InChIKey
BKZTVLROJALEDI-JLTXGRSLSA-N
Compound name
2,6,6-trimethyl-1-[(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]cyclohexa-1,3-diene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

41
Patents

532.4069 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.41418 243.5
[M+Na]+ 555.39612 252.9
[M+NH4]+ 550.44072 249.5
[M+K]+ 571.37006 238.0
[M-H]- 531.39962 245.2
[M+Na-2H]- 553.38157 247.0
[M]+ 532.40635 245.3
[M]- 532.40745 245.3
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

patents stripe