CID 163057428

(1r,2r)-2-[(2e,4e,6e,8e,10e,12e,14e,16z)-17-(hydroxymethyl)-19-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carbaldehyde

Structural Information

Molecular Formula
C40H50O5
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=C/C(=O)[C@@]2(CC(=O)C[C@@]2(C)C=O)C)/C)/CO
InChI
InChI=1S/C40H50O5/c1-29(15-11-16-31(3)19-22-37(45)40(8)26-35(44)25-39(40,7)28-42)13-9-10-14-30(2)17-12-18-33(27-41)20-21-36-32(4)23-34(43)24-38(36,5)6/h9-19,22,28,34,41,43H,23-27H2,1-8H3/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,39+,40+/m1/s1
InChIKey
FHUDTEAFSDROQF-JUSQSBOQSA-N
Compound name
(1R,2R)-2-[(2E,4E,6E,8E,10E,12E,14E,16Z)-17-(hydroxymethyl)-19-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-4,8,13-trimethylnonadeca-2,4,6,8,10,12,14,16-octaen-18-ynoyl]-1,2-dimethyl-4-oxocyclopentane-1-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.36584 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.37312 249.8
[M+Na]+ 633.35506 254.6
[M-H]- 609.35856 249.8
[M+NH4]+ 628.39966 257.9
[M+K]+ 649.32900 241.1
[M+H-H2O]+ 593.36310 241.3
[M+HCOO]- 655.36404 252.0
[M+CH3COO]- 669.37969 258.0
[M+Na-2H]- 631.34051 235.7
[M]+ 610.36529 242.9
[M]- 610.36639 242.9
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.