CID 16061224

4-ketocapsanthin

Structural Information

Molecular Formula
C40H52O4
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(\C)/C=C/C(=O)[C@]2(C[C@@H](CC2(C)C)O)C)/C)/C
InChI
InChI=1S/C40H52O4/c1-28(17-13-19-30(3)21-23-34-32(5)37(44)35(42)27-38(34,6)7)15-11-12-16-29(2)18-14-20-31(4)22-24-36(43)40(10)26-33(41)25-39(40,8)9/h11-20,22,24,33,35,41-42H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,24-22+,28-15+,29-16+,30-19+,31-20+/t33-,35+,40-/m1/s1
InChIKey
AGUFDWUTBPSNFX-JHJBAUFHSA-N
Compound name
(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17E)-19-[(1S,4R)-4-hydroxy-1,2,2-trimethylcyclopentyl]-3,7,12,16-tetramethyl-19-oxononadeca-3,5,7,9,11,13,15,17-octaen-1-ynyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

596.38654 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 244.8
[M+Na]+ 619.37576 250.4
[M-H]- 595.37926 245.3
[M+NH4]+ 614.42036 254.0
[M+K]+ 635.34970 236.9
[M+H-H2O]+ 579.38380 236.9
[M+HCOO]- 641.38474 246.9
[M+CH3COO]- 655.40039 257.9
[M+Na-2H]- 617.36121 230.3
[M]+ 596.38599 237.7
[M]- 596.38709 237.7
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

patents stripe