CID 23428237

Anhydroamarouciaxanthin b

Structural Information

Molecular Formula
C40H50O3
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)/C)/C
InChI
InChI=1S/C40H50O3/c1-28(17-13-18-30(3)21-22-36-32(5)23-34(41)26-39(36,7)8)15-11-12-16-29(2)19-14-20-31(4)38(43)25-37-33(6)24-35(42)27-40(37,9)10/h11-20,24-25,34,41H,23,26-27H2,1-10H3/b12-11+,17-13+,19-14+,28-15+,29-16+,30-18+,31-20+,37-25+/t34-/m1/s1
InChIKey
VLTTXUMXZICUTM-ZLWQBILCSA-N
Compound name
(4Z)-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-ynylidene]-3,5,5-trimethylcyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

578.376 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.38328 241.8
[M+Na]+ 601.36522 246.8
[M-H]- 577.36872 243.0
[M+NH4]+ 596.40982 248.6
[M+K]+ 617.33916 233.7
[M+H-H2O]+ 561.37326 231.2
[M+HCOO]- 623.37420 244.2
[M+CH3COO]- 637.38985 258.9
[M+Na-2H]- 599.35067 227.2
[M]+ 578.37545 233.7
[M]- 578.37655 233.7
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.