PubChemLite - Vce-004.8 (C28H35NO3)

Structural Information

Molecular Formula

SMILES

CCCCCC1=C(C(=C(C(=O)C1=O)[C@@H]2C=C(CC[C@H]2C(=C)C)C)O)NCC3=CC=CC=C3

InChI

InChI=1S/C28H35NO3/c1-5-6-8-13-22-25(29-17-20-11-9-7-10-12-20)27(31)24(28(32)26(22)30)23-16-19(4)14-15-21(23)18(2)3/h7,9-12,16,21,23,29,31H,2,5-6,8,13-15,17H2,1,3-4H3/t21-,23+/m0/s1

InChIKey

CGGGAXJIRQSRPH-JTHBVZDNSA-N

Compound name

5-(benzylamino)-4-hydroxy-3-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-6-pentylcyclohexa-3,5-diene-1,2-dione

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	434.26898	209.8
[M+Na]+	456.25092	213.7
[M-H]-	432.25442	217.2
[M+NH4]+	451.29552	218.6
[M+K]+	472.22486	207.0
[M+H-H2O]+	416.25896	200.0
[M+HCOO]-	478.25990	225.8
[M+CH3COO]-	492.27555	236.9
[M+Na-2H]-	454.23637	203.9
[M]+	433.26115	208.6
[M]-	433.26225	208.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.26898

209.8

[M+Na]+

456.25092

213.7

[M-H]-

432.25442

217.2

[M+NH4]+

451.29552

218.6

[M+K]+

472.22486

207.0

[M+H-H2O]+

416.25896

200.0

[M+HCOO]-

478.25990

225.8

[M+CH3COO]-

492.27555

236.9

[M+Na-2H]-

454.23637

203.9

[M]+

433.26115

208.6

[M]-

433.26225

208.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Vce-004.8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe