CID 14408307

4-hydroxymytiloxanthin

Structural Information

Molecular Formula
C40H54O5
SMILES
CC1=C(C(C[C@@H]([C@H]1O)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/C40H54O5/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/h11-20,23,32,35,37,41-43,45H,24-26H2,1-10H3/b12-11+,17-13+,19-14+,27-15+,28-16+,29-18+,30-20+,34-23-/t32-,35-,37-,40-/m0/s1
InChIKey
GOBUFJJNJJSVFH-ZDQLUEJSSA-N
Compound name
(2Z,4E,6E,8E,10E,12E,14E,16E)-19-[(3S,4S)-3,4-dihydroxy-2,6,6-trimethylcyclohexen-1-yl]-3-hydroxy-1-[(1R,4S)-4-hydroxy-1,2,2-trimethylcyclopentyl]-4,8,13,17-tetramethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-yn-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

614.3971 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.40438 251.9
[M+Na]+ 637.38632 256.0
[M-H]- 613.38982 249.9
[M+NH4]+ 632.43092 259.1
[M+K]+ 653.36026 243.6
[M+H-H2O]+ 597.39436 245.0
[M+HCOO]- 659.39530 250.3
[M+CH3COO]- 673.41095 257.7
[M+Na-2H]- 635.37177 235.8
[M]+ 614.39655 243.0
[M]- 614.39765 243.0
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.