CID 44237268

Beta,chi-carotene

Structural Information

Molecular Formula
C40H52
SMILES
CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2=C(C(=C(C=C2)C)C)C)/C)/C
InChI
InChI=1S/C40H52/c1-30(18-13-20-32(3)23-26-38-27-25-34(5)36(7)37(38)8)16-11-12-17-31(2)19-14-21-33(4)24-28-39-35(6)22-15-29-40(39,9)10/h11-14,16-21,23-28H,15,22,29H2,1-10H3/b12-11+,18-13+,19-14+,26-23+,28-24+,30-16+,31-17+,32-20+,33-21+
InChIKey
OBKAGPREMGURQY-GEWAIPMNSA-N
Compound name
1,2,3-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]benzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

532.4069 Da
Monoisotopic Mass

13.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.41418 245.0
[M+Na]+ 555.39612 254.7
[M+NH4]+ 550.44072 249.7
[M+K]+ 571.37006 241.5
[M-H]- 531.39962 246.8
[M+Na-2H]- 553.38157 246.6
[M]+ 532.40635 246.8
[M]- 532.40745 246.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.