CID 10793441

Deepoxysalmoxanthin

Structural Information

Molecular Formula
C40H56O3
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/[C@@]2(C(=C[C@H](CC2(C)C)O)C)O)/C)/C
InChI
InChI=1S/C40H56O3/c1-29(17-13-19-31(3)21-22-37-33(5)25-35(41)27-38(37,7)8)15-11-12-16-30(2)18-14-20-32(4)23-24-40(43)34(6)26-36(42)28-39(40,9)10/h11-24,26,35-36,41-43H,25,27-28H2,1-10H3/b12-11+,17-13+,18-14+,22-21+,24-23+,29-15+,30-16+,31-19+,32-20+/t35-,36-,40+/m1/s1
InChIKey
SYNAJGXENWULAN-XLADMQLYSA-N
Compound name
(1R,4S)-1-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,6,6-trimethylcyclohex-2-ene-1,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

584.423 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 585.430276 239.3
[M+Na]+ 607.412218 240.1
[M-H]- 583.415724 238.7
[M+NH4]+ 602.456823 247.5
[M+K]+ 623.386158 230.0
[M+H-H2O]+ 567.420260 235.5
[M+HCOO]- 629.421201 243.2
[M+CH3COO]- 643.436851 256.5
[M+Na-2H]- 605.397666 226.5
[M]+ 584.42245142 235.3
[M]- 584.42354858 235.3
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.