CID 171120990

Piprixanthin

Structural Information

Molecular Formula
C40H52O3
SMILES
CC1=CC(=O)CC(C1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(C(=CC(=O)CC2(C)C)C)O)/C)/C)(C)C
InChI
InChI=1S/C40H52O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-26,37,43H,27-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+
InChIKey
VUXZBKJHYRYVJW-IMJKPWSQSA-N
Compound name
4-hydroxy-3,5,5-trimethyl-4-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethyl-4-oxocyclohex-2-en-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 232.2
[M+Na]+ 603.38088 234.4
[M-H]- 579.38438 234.4
[M+NH4]+ 598.42548 241.8
[M+K]+ 619.35482 224.5
[M+H-H2O]+ 563.38892 227.8
[M+HCOO]- 625.38986 239.6
[M+CH3COO]- 639.40551 259.3
[M+Na-2H]- 601.36633 220.7
[M]+ 580.39111 230.4
[M]- 580.39221 230.4
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.