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]+ 585.43028 239.3
[M+Na]+ 607.41222 240.1
[M-H]- 583.41572 238.7
[M+NH4]+ 602.45682 247.5
[M+K]+ 623.38616 230.0
[M+H-H2O]+ 567.42026 235.5
[M+HCOO]- 629.42120 243.2
[M+CH3COO]- 643.43685 256.5
[M+Na-2H]- 605.39767 226.5
[M]+ 584.42245 235.3
[M]- 584.42355 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.