CID 163057294

Methyl (2e,4e,6e,8e,10e,12e,14e,16e,18e,20e,22e,24e)-25-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoate

Structural Information

Molecular Formula
C41H54O3
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=C(\C)/C=C/C=C(\C)/C(=O)OC)/C)/C
InChI
InChI=1S/C41H54O3/c1-31(19-13-21-33(3)22-14-23-34(4)25-16-26-36(6)40(43)44-10)17-11-12-18-32(2)20-15-24-35(5)27-28-39-37(7)29-38(42)30-41(39,8)9/h11-28,38,42H,29-30H2,1-10H3/b12-11+,19-13+,20-15+,22-14+,25-16+,28-27+,31-17+,32-18+,33-21+,34-23+,35-24+,36-26+/t38-/m1/s1
InChIKey
YEWLELSMUHRXKD-SFCQWOQXSA-N
Compound name
methyl (2E,4E,6E,8E,10E,12E,14E,16E,18E,20E,22E,24E)-25-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-2,6,10,14,19,23-hexamethylpentacosa-2,4,6,8,10,12,14,16,18,20,22,24-dodecaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

594.4073 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.41458 237.3
[M+Na]+ 617.39652 252.5
[M-H]- 593.40002 238.7
[M+NH4]+ 612.44112 249.5
[M+K]+ 633.37046 251.6
[M+H-H2O]+ 577.40456 240.8
[M+HCOO]- 639.40550 243.3
[M+CH3COO]- 653.42115 260.6
[M+Na-2H]- 615.38197 229.7
[M]+ 594.40675 235.0
[M]- 594.40785 235.0
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.