PubChemLite - 97670-18-3 (C28H40N4O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)N1C2CCC1CN(C2)CC\3C4CCC(/C3=N\OC(=O)NC5=CC=C(C=C5)OC)(C4(C)C)C

InChI

InChI=1S/C28H40N4O4/c1-6-24(33)32-19-9-10-20(32)16-31(15-19)17-22-23-13-14-28(4,27(23,2)3)25(22)30-36-26(34)29-18-7-11-21(35-5)12-8-18/h7-8,11-12,19-20,22-23H,6,9-10,13-17H2,1-5H3,(H,29,34)/b30-25-

InChIKey

XOKVSBZSDJSBII-JVCXMKTPSA-N

Compound name

[(Z)-[1,7,7-trimethyl-3-[(8-propanoyl-3,8-diazabicyclo[3.2.1]octan-3-yl)methyl]-2-bicyclo[2.2.1]heptanylidene]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]+	497.31224	218.4
[M+Na]+	519.29418	221.4
[M-H]-	495.29768	224.7
[M+NH4]+	514.33878	235.0
[M+K]+	535.26812	217.5
[M+H-H2O]+	479.30222	211.4
[M+HCOO]-	541.30316	230.6
[M+CH3COO]-	555.31881	248.3
[M+Na-2H]-	517.27963	213.3
[M]+	496.30441	220.2
[M]-	496.30551	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.31224

218.4

[M+Na]+

519.29418

221.4

[M-H]-

495.29768

224.7

[M+NH4]+

514.33878

235.0

[M+K]+

535.26812

217.5

[M+H-H2O]+

479.30222

211.4

[M+HCOO]-

541.30316

230.6

[M+CH3COO]-

555.31881

248.3

[M+Na-2H]-

517.27963

213.3

[M]+

496.30441

220.2

[M]-

496.30551

220.2

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

97670-18-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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