PubChemLite - 97669-74-4 (C26H32N4O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)N1C2CCC1CN(C2)C(C/C=N/OC(=O)NC3=CC=C(C=C3)OC)C4=CC=CC=C4

InChI

InChI=1S/C26H32N4O4/c1-3-25(31)30-21-11-12-22(30)18-29(17-21)24(19-7-5-4-6-8-19)15-16-27-34-26(32)28-20-9-13-23(33-2)14-10-20/h4-10,13-14,16,21-22,24H,3,11-12,15,17-18H2,1-2H3,(H,28,32)/b27-16+

InChIKey

ORYMRFHYQGYWNT-JVWAILMASA-N

Compound name

[(E)-[3-phenyl-3-(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)propylidene]amino] N-(4-methoxyphenyl)carbamate

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]+	465.24965	211.8
[M+Na]+	487.23159	212.3
[M-H]-	463.23509	217.7
[M+NH4]+	482.27619	219.5
[M+K]+	503.20553	208.8
[M+H-H2O]+	447.23963	200.3
[M+HCOO]-	509.24057	227.0
[M+CH3COO]-	523.25622	241.0
[M+Na-2H]-	485.21704	210.2
[M]+	464.24182	212.0
[M]-	464.24292	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.24965

211.8

[M+Na]+

487.23159

212.3

[M-H]-

463.23509

217.7

[M+NH4]+

482.27619

219.5

[M+K]+

503.20553

208.8

[M+H-H2O]+

447.23963

200.3

[M+HCOO]-

509.24057

227.0

[M+CH3COO]-

523.25622

241.0

[M+Na-2H]-

485.21704

210.2

[M]+

464.24182

212.0

[M]-

464.24292

212.0

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

97669-74-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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