CID 91820019

1'-hydroxy-1',2'-dihydro-beta,psi-caroten-4'-one

Structural Information

Molecular Formula
C40H56O2
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/C=C(\C)/C(=O)CCC(C)(C)O)/C)/C
InChI
InChI=1S/C40H56O2/c1-31(19-13-21-33(3)23-15-24-36(6)38(41)28-30-40(9,10)42)17-11-12-18-32(2)20-14-22-34(4)26-27-37-35(5)25-16-29-39(37,7)8/h11-15,17-24,26-27,42H,16,25,28-30H2,1-10H3/b12-11+,19-13+,20-14+,23-15+,27-26+,31-17+,32-18+,33-21+,34-22+,36-24+
InChIKey
CKMSQCJHPYGPMF-ZXYVVWQQSA-N
Compound name
(6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-2-hydroxy-2,6,10,14,19,23-hexamethyl-25-(2,6,6-trimethylcyclohexen-1-yl)pentacosa-6,8,10,12,14,16,18,20,22,24-decaen-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

568.42804 Da
Monoisotopic Mass

11.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.435316 229.0
[M+Na]+ 591.417258 243.0
[M-H]- 567.420764 229.0
[M+NH4]+ 586.461863 239.5
[M+K]+ 607.391198 243.3
[M+H-H2O]+ 551.425300 237.8
[M+HCOO]- 613.426241 236.7
[M+CH3COO]- 627.441891 257.0
[M+Na-2H]- 589.402706 221.3
[M]+ 568.42749142 228.6
[M]- 568.42858858 228.6
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.