CID 91820484

2,2'-dihydroxyastaxanthin

Structural Information

Molecular Formula
C40H52O6
SMILES
CC1=C(C([C@H]([C@@H](C1=O)O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@H]([C@@H](C2(C)C)O)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H52O6/c1-25(17-13-19-27(3)21-23-31-29(5)33(41)35(43)37(45)39(31,7)8)15-11-12-16-26(2)18-14-20-28(4)22-24-32-30(6)34(42)36(44)38(46)40(32,9)10/h11-24,35-38,43-46H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,25-15+,26-16+,27-19+,28-20+/t35-,36-,37+,38+/m1/s1
InChIKey
YKKUKLUVLWQEBJ-RWLMSABTSA-N
Compound name
(5R,6S)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4S,5R)-4,5-dihydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-5,6-dihydroxy-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

56
Patents

628.3764 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 629.38368 241.1
[M+Na]+ 651.36562 243.7
[M-H]- 627.36912 240.1
[M+NH4]+ 646.41022 242.6
[M+K]+ 667.33956 234.6
[M+H-H2O]+ 611.37366 237.8
[M+HCOO]- 673.37460 251.0
[M+CH3COO]- 687.39025 266.4
[M+Na-2H]- 649.35107 225.8
[M]+ 628.37585 239.6
[M]- 628.37695 239.6
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

patents stripe