CID 16061303

6'-hydroxysiphonaxanthin

Structural Information

Molecular Formula
C40H56O5
SMILES
CC1=C(C(C[C@@H](C1)O)(C)C)CC(=O)/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C2(C(=C[C@@H](CC2(C)C)O)C)O)/C)/CO
InChI
InChI=1S/C40H56O5/c1-28(16-12-17-30(3)20-21-40(45)32(5)23-35(43)26-39(40,8)9)14-10-11-15-29(2)18-13-19-33(27-41)37(44)24-36-31(4)22-34(42)25-38(36,6)7/h10-21,23,34-35,41-43,45H,22,24-27H2,1-9H3/b11-10+,16-12+,18-13+,21-20+,28-14+,29-15+,30-17+,33-19+/t34-,35+,40?/m1/s1
InChIKey
YQJDYMVGIAROMZ-SLYFCCOISA-N
Compound name
(3E,5E,7E,9E,11E,13E,15E,17E)-18-[(4R)-1,4-dihydroxy-2,6,6-trimethylcyclohex-2-en-1-yl]-3-(hydroxymethyl)-1-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-7,12,16-trimethyloctadeca-3,5,7,9,11,13,15,17-octaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

616.4128 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.42008 245.5
[M+Na]+ 639.40202 245.2
[M-H]- 615.40552 243.3
[M+NH4]+ 634.44662 251.3
[M+K]+ 655.37596 236.8
[M+H-H2O]+ 599.41006 242.3
[M+HCOO]- 661.41100 247.2
[M+CH3COO]- 675.42665 260.3
[M+Na-2H]- 637.38747 232.0
[M]+ 616.41225 242.2
[M]- 616.41335 242.2
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

patents stripe