CID 5467322

Phenalamide a1

Structural Information

Molecular Formula
C32H45NO3
SMILES
CC(CCC1=CC=CC=C1)/C=C(\C)/C(C(C)/C=C(\C)/C=C/C=C\C=C\C=C(/C)\C(=O)NC(C)CO)O
InChI
InChI=1S/C32H45NO3/c1-24(15-11-8-7-9-12-16-26(3)32(36)33-29(6)23-34)21-27(4)31(35)28(5)22-25(2)19-20-30-17-13-10-14-18-30/h7-18,21-22,25,27,29,31,34-35H,19-20,23H2,1-6H3,(H,33,36)/b8-7-,12-9+,15-11+,24-21+,26-16+,28-22+
InChIKey
LCADVYTXPLBAGB-AUQKUMLUSA-N
Compound name
(2E,4E,6Z,8E,10E,14E)-13-hydroxy-N-(1-hydroxypropan-2-yl)-2,10,12,14,16-pentamethyl-18-phenyloctadeca-2,4,6,8,10,14-hexaenamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7559
Patents

491.33994 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.34722 233.3
[M+Na]+ 514.32916 229.7
[M-H]- 490.33266 230.6
[M+NH4]+ 509.37376 219.0
[M+K]+ 530.30310 222.8
[M+H-H2O]+ 474.33720 225.2
[M+HCOO]- 536.33814 209.8
[M+CH3COO]- 550.35379 242.5
[M+Na-2H]- 512.31461 219.5
[M]+ 491.33939 230.9
[M]- 491.34049 230.9
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.