CID 164511977

(1z)-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-diene-4,10,16-triol

Structural Information

Molecular Formula
C29H47ClO3
SMILES
CC(CCC(C/C(=C\Cl)/CC1=CC=CC=C1)O)CC(C)C(CCCCC(C)C(CC=C)O)O
InChI
InChI=1S/C29H47ClO3/c1-5-11-28(32)23(3)12-9-10-15-29(33)24(4)18-22(2)16-17-27(31)20-26(21-30)19-25-13-7-6-8-14-25/h5-8,13-14,21-24,27-29,31-33H,1,9-12,15-20H2,2-4H3/b26-21-
InChIKey
ORENNUJWZUSRAQ-QLYXXIJNSA-N
Compound name
(1Z)-2-benzyl-1-chloro-7,9,15-trimethylnonadeca-1,18-diene-4,10,16-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.32138 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.32866 226.5
[M+Na]+ 501.31060 223.8
[M-H]- 477.31410 222.7
[M+NH4]+ 496.35520 232.5
[M+K]+ 517.28454 216.8
[M+H-H2O]+ 461.31864 219.8
[M+HCOO]- 523.31958 229.8
[M+CH3COO]- 537.33523 236.2
[M+Na-2H]- 499.29605 214.1
[M]+ 478.32083 228.9
[M]- 478.32193 228.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.