CID 12299845

7,8,7',8'-tetradehydroastaxanthin

Structural Information

Molecular Formula
C40H48O4
SMILES
CC1=C(C(C[C@@H](C1=O)O)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C#CC2=C(C(=O)[C@H](CC2(C)C)O)C)\C)\C)/C)/C
InChI
InChI=1S/C40H48O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-20,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,27-15+,28-16+,29-19+,30-20+/t35-,36-/m0/s1
InChIKey
NNUVZGQKBVLNIO-JKISVVIKSA-N
Compound name
(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4S)-4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

40
Patents

592.3553 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.36258 235.5
[M+Na]+ 615.34452 243.8
[M-H]- 591.34802 237.1
[M+NH4]+ 610.38912 240.4
[M+K]+ 631.31846 231.0
[M+H-H2O]+ 575.35256 223.4
[M+HCOO]- 637.35350 234.2
[M+CH3COO]- 651.36915 258.1
[M+Na-2H]- 613.32997 222.7
[M]+ 592.35475 225.8
[M]- 592.35585 225.8
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

patents stripe