CID 16061217

(3s,4r,3'r)-4-hydroxyalloxanthin

Structural Information

Molecular Formula
C40H52O3
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#CC2=C([C@H]([C@H](CC2(C)C)O)O)C)/C)/C
InChI
InChI=1S/C40H52O3/c1-28(17-13-19-30(3)21-23-35-32(5)25-34(41)26-39(35,7)8)15-11-12-16-29(2)18-14-20-31(4)22-24-36-33(6)38(43)37(42)27-40(36,9)10/h11-20,34,37-38,41-43H,25-27H2,1-10H3/b12-11+,17-13+,18-14+,28-15+,29-16+,30-19+,31-20+/t34-,37+,38-/m1/s1
InChIKey
UZPCBWJIJGGVKL-AECRWIKESA-N
Compound name
(1S,2R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-3,5,7,9,11,13,15-heptaen-1,17-diynyl]-3,5,5-trimethylcyclohex-3-ene-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

580.39166 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.39894 237.5
[M+Na]+ 603.38088 245.0
[M-H]- 579.38438 238.1
[M+NH4]+ 598.42548 242.4
[M+K]+ 619.35482 231.6
[M+H-H2O]+ 563.38892 225.4
[M+HCOO]- 625.38986 234.9
[M+CH3COO]- 639.40551 255.4
[M+Na-2H]- 601.36633 224.4
[M]+ 580.39111 226.3
[M]- 580.39221 226.3
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.