CID 162931266

(3r,4r)-3-(hydroxymethyl)-4-[(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]-3,4-dimethylcyclopentan-1-one

Structural Information

Molecular Formula
C40H52O5
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)CO)C)/C)/CO
InChI
InChI=1S/C40H52O5/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/h9-19,22,34,41-43H,23-28H2,1-8H3/b10-9+,15-11+,17-12+,22-19+,29-13+,30-14+,31-16+,33-18-/t34-,39+,40+/m1/s1
InChIKey
BMDUTGJURITIAP-JUSQSBOQSA-N
Compound name
(3R,4R)-3-(hydroxymethyl)-4-[(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]-3,4-dimethylcyclopentan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

612.3815 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 613.38878 252.6
[M+Na]+ 635.37072 256.8
[M-H]- 611.37422 251.4
[M+NH4]+ 630.41532 260.1
[M+K]+ 651.34466 243.3
[M+H-H2O]+ 595.37876 244.4
[M+HCOO]- 657.37970 253.3
[M+CH3COO]- 671.39535 256.8
[M+Na-2H]- 633.35617 238.0
[M]+ 612.38095 244.7
[M]- 612.38205 244.7
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.