CID 16061213

4-oxomytiloxanthin

Structural Information

Molecular Formula
C40H52O5
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)/O)/C)/C
InChI
InChI=1S/C40H52O5/c1-27(17-13-18-29(3)21-22-33-31(5)37(45)35(43)26-38(33,6)7)15-11-12-16-28(2)19-14-20-30(4)34(42)23-36(44)40(10)25-32(41)24-39(40,8)9/h11-20,23,32,35,41-43H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35+,40-/m1/s1
InChIKey
PBOUPDPWSRTITJ-PLFYQAFXSA-N
Compound name
(6S)-6-hydroxy-3-[(3E,5E,7E,9E,11E,13E,15E,17Z)-17-hydroxy-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

0
Patents

612.3815 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38878 249.0
[M+Na]+ 635.37072 253.7
[M-H]- 611.37422 248.2
[M+NH4]+ 630.41532 256.8
[M+K]+ 651.34466 241.2
[M+H-H2O]+ 595.37876 241.9
[M+HCOO]- 657.37970 249.0
[M+CH3COO]- 671.39535 258.8
[M+Na-2H]- 633.35617 233.4
[M]+ 612.38095 241.1
[M]- 612.38205 241.1
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.