PubChemLite - Chembl1183938 (C29H40N3O4)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C=CCC[C@]2(O1)C[C@@H]3CC[C@H]4[N+]3=C(N2)N[C@]5([C@H]4C(=O)OCC6=CC=CC=C6)CCC[C@H](O5)C

InChI

InChI=1S/C29H39N3O4/c1-3-23-13-7-8-16-28(36-23)18-22-14-15-24-25(26(33)34-19-21-11-5-4-6-12-21)29(17-9-10-20(2)35-29)31-27(30-28)32(22)24/h4-7,11-13,20,22-25H,3,8-10,14-19H2,1-2H3,(H,30,31)/p+1/t20-,22+,23+,24-,25-,28+,29-/m1/s1

InChIKey

OGDZSHGNSRWFGH-KUZYYNCKSA-O

Compound name

None

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]+	495.30916	225.2
[M+Na]+	517.29110	225.9
[M-H]-	493.29460	230.3
[M+NH4]+	512.33570	230.7
[M+K]+	533.26504	217.8
[M+H-H2O]+	477.29914	214.2
[M+HCOO]-	539.30008	223.8
[M+CH3COO]-	553.31573	227.4
[M+Na-2H]-	515.27655	223.8
[M]+	494.30133	213.3
[M]-	494.30243	213.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.30916

225.2

[M+Na]+

517.29110

225.9

[M-H]-

493.29460

230.3

[M+NH4]+

512.33570

230.7

[M+K]+

533.26504

217.8

[M+H-H2O]+

477.29914

214.2

[M+HCOO]-

539.30008

223.8

[M+CH3COO]-

553.31573

227.4

[M+Na-2H]-

515.27655

223.8

[M]+

494.30133

213.3

[M]-

494.30243

213.3

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

Chembl1183938

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe