CID 171120695

Nitro-astaxanthin

Structural Information

Molecular Formula
C40H51NO6
SMILES
CC1=C(C(CC(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\C2=C(C(=O)C(CC2(C)C)O)C)/[N+](=O)[O-])/C)/C
InChI
InChI=1S/C40H51NO6/c1-26(13-11-14-27(2)18-21-33-30(5)37(44)35(42)24-39(33,7)8)17-20-32(41(46)47)23-29(4)16-12-15-28(3)19-22-34-31(6)38(45)36(43)25-40(34,9)10/h11-23,35-36,42-43H,24-25H2,1-10H3/b13-11+,16-12+,21-18+,22-19+,26-17+,27-14+,28-15+,29-23+,32-20+
InChIKey
YDVSAYDEYSDXDI-FVEAXDNBSA-N
Compound name
6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyl-10-nitrooctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

641.37164 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.37892 238.5
[M+Na]+ 664.36086 249.5
[M-H]- 640.36436 243.9
[M+NH4]+ 659.40546 249.8
[M+K]+ 680.33480 249.7
[M+H-H2O]+ 624.36890 232.5
[M+HCOO]- 686.36984 250.0
[M+CH3COO]- 700.38549 262.2
[M+Na-2H]- 662.34631 229.0
[M]+ 641.37109 230.8
[M]- 641.37219 230.8
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.