CID 163057482

(3r)-3-[(1e,3e,5e,7e,9e,11e,13e,15e,17e,19e,21e)-22-[(4r)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,11,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,6-dimethylheptane-2,6-diol

Structural Information

Molecular Formula
C45H66O3
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@@H](CCC(C)(C)O)C(C)(C)O)/C)/C
InChI
InChI=1S/C45H66O3/c1-34(20-15-22-36(3)23-17-24-37(4)26-28-40(45(11,12)48)30-31-44(9,10)47)18-13-14-19-35(2)21-16-25-38(5)27-29-42-39(6)32-41(46)33-43(42,7)8/h13-29,40-41,46-48H,30-33H2,1-12H3/b14-13+,20-15+,21-16+,23-17+,28-26+,29-27+,34-18+,35-19+,36-22+,37-24+,38-25+/t40-,41+/m0/s1
InChIKey
CKFPEEHRWANUKZ-CGHVZDKXSA-N
Compound name
(3R)-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E,19E,21E)-22-[(4R)-4-hydroxy-2,6,6-trimethylcyclohexen-1-yl]-3,7,11,16,20-pentamethyldocosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl]-2,6-dimethylheptane-2,6-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.5012 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.50848 239.3
[M+Na]+ 677.49042 249.5
[M-H]- 653.49392 240.3
[M+NH4]+ 672.53502 247.4
[M+K]+ 693.46436 253.6
[M+H-H2O]+ 637.49846 235.9
[M+HCOO]- 699.49940 242.8
[M+CH3COO]- 713.51505 269.6
[M+Na-2H]- 675.47587 228.5
[M]+ 654.50065 237.8
[M]- 654.50175 237.8
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.