CID 16061221

Amarouciaxanthin b

Structural Information

Molecular Formula
C40H52O4
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(=O)C[C@]2(C(=CC(=O)CC2(C)C)C)O)/C)/C
InChI
InChI=1S/C40H52O4/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)25-38(36,7)8)15-11-12-16-29(2)19-14-20-31(4)37(43)27-40(44)33(6)24-35(42)26-39(40,9)10/h11-20,24,34,41,44H,23,25-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+/t34-,40-/m1/s1
InChIKey
XUKJTNSSWNXSQU-OMEVNMJGSA-N
Compound name
(4S)-4-hydroxy-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyl-2-oxooctadeca-3,5,7,9,11,13,15-heptaen-17-ynyl]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

50
Patents

596.38654 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.39382 243.3
[M+Na]+ 619.37576 248.6
[M-H]- 595.37926 243.6
[M+NH4]+ 614.42036 250.8
[M+K]+ 635.34970 236.4
[M+H-H2O]+ 579.38380 234.2
[M+HCOO]- 641.38474 244.5
[M+CH3COO]- 655.40039 259.5
[M+Na-2H]- 617.36121 230.3
[M]+ 596.38599 236.3
[M]- 596.38709 236.3
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

patents stripe