CID 162966451

(e)-4-[(1r,5r)-5-[(1e,3e,5e,7e,9e,11e,13e,15e,19e)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol

Structural Information

Molecular Formula
C45H66O
SMILES
CC1=CC[C@@H](C([C@@H]1/C=C/C(=C/C=C/C(=C/C=C/C=C(\C)/C=C/C=C(\C)/CC/C=C(\C)/CCC=C(C)C)/C)/C)(C)C)C/C=C(\C)/CO
InChI
InChI=1S/C45H66O/c1-35(2)18-14-21-38(5)24-16-26-39(6)25-15-22-36(3)19-12-13-20-37(4)23-17-27-40(7)29-33-44-42(9)30-32-43(45(44,10)11)31-28-41(8)34-46/h12-13,15,17-20,22-25,27-30,33,43-44,46H,14,16,21,26,31-32,34H2,1-11H3/b13-12+,22-15+,23-17+,33-29+,36-19+,37-20+,38-24+,39-25+,40-27+,41-28+/t43-,44+/m0/s1
InChIKey
DTLIRULAENPIHE-GNZYJJGCSA-N
Compound name
(E)-4-[(1R,5R)-5-[(1E,3E,5E,7E,9E,11E,13E,15E,19E)-3,7,12,16,20,24-hexamethylpentacosa-1,3,5,7,9,11,13,15,19,23-decaenyl]-4,6,6-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.51135 Da
Monoisotopic Mass

15.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.51863 247.7
[M+Na]+ 645.50057 262.0
[M-H]- 621.50407 244.8
[M+NH4]+ 640.54517 257.5
[M+K]+ 661.47451 263.8
[M+H-H2O]+ 605.50861 250.3
[M+HCOO]- 667.50955 250.4
[M+CH3COO]- 681.52520 270.6
[M+Na-2H]- 643.48602 238.3
[M]+ 622.51080 245.4
[M]- 622.51190 245.4
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.