CID 171118835

2,3-dihydroxy-4-keto-?-carotene

Structural Information

Molecular Formula
C40H54O3
SMILES
CC1=C(C(C(C(C1=O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)/CCC=C(C)C)/C)/C
InChI
InChI=1S/C40H54O3/c1-29(2)17-13-20-32(5)23-15-25-33(6)24-14-21-30(3)18-11-12-19-31(4)22-16-26-34(7)27-28-36-35(8)37(41)38(42)39(43)40(36,9)10/h11-12,14-19,21-28,38-39,42-43H,13,20H2,1-10H3/b12-11+,21-14+,22-16+,25-15+,28-27+,30-18+,31-19+,32-23+,33-24+,34-26+
InChIKey
OVFZDLQYLJFCFF-GNZAGARISA-N
Compound name
3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,17,19,23-undecaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.4073 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.41458 236.1
[M+Na]+ 605.39652 248.8
[M-H]- 581.40002 235.9
[M+NH4]+ 600.44112 244.4
[M+K]+ 621.37046 248.6
[M+H-H2O]+ 565.40456 237.4
[M+HCOO]- 627.40550 242.4
[M+CH3COO]- 641.42115 259.5
[M+Na-2H]- 603.38197 226.8
[M]+ 582.40675 232.4
[M]- 582.40785 232.4
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.