CID 134785909

Halocynthiaxanthin acetate

Structural Information

Molecular Formula
C42H56O5
SMILES
CC1=C(C(C[C@@H](C1)OC(=O)C)(C)C)C#C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/C(=O)C[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C)/C)/C
InChI
InChI=1S/C42H56O5/c1-29(18-14-19-31(3)22-23-37-33(5)24-36(46-34(6)43)27-39(37,7)8)16-12-13-17-30(2)20-15-21-32(4)38(45)28-42-40(9,10)25-35(44)26-41(42,11)47-42/h12-21,35-36,44H,24-28H2,1-11H3/b13-12+,18-14+,20-15+,29-16+,30-17+,31-19+,32-21+/t35-,36+,41+,42-/m0/s1
InChIKey
ZXBKJGIDFYDFMF-KCMHMNNUSA-N
Compound name
[(1R)-4-[(3E,5E,7E,9E,11E,13E,15E)-18-[(1S,4S,6R)-4-hydroxy-2,2,6-trimethyl-7-oxabicyclo[4.1.0]heptan-1-yl]-3,7,12,16-tetramethyl-17-oxooctadeca-3,5,7,9,11,13,15-heptaen-1-ynyl]-3,5,5-trimethylcyclohex-3-en-1-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

640.4128 Da
Monoisotopic Mass

9.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.42008 242.3
[M+Na]+ 663.40202 252.6
[M-H]- 639.40552 246.7
[M+NH4]+ 658.44662 247.9
[M+K]+ 679.37596 240.8
[M+H-H2O]+ 623.41006 238.0
[M+HCOO]- 685.41100 242.3
[M+CH3COO]- 699.42665 266.7
[M+Na-2H]- 661.38747 234.4
[M]+ 640.41225 243.9
[M]- 640.41335 243.9
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.