PubChemLite - Schembl5051554 (C30H33N3O4)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)COC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)OC(=O)C4CCC(CC4)CN=C(N)N

InChI

InChI=1S/C30H33N3O4/c1-20-2-4-22(5-3-20)19-36-28(34)25-12-10-23(11-13-25)24-14-16-27(17-15-24)37-29(35)26-8-6-21(7-9-26)18-33-30(31)32/h2-5,10-17,21,26H,6-9,18-19H2,1H3,(H4,31,32,33)

InChIKey

QAXCRGCVWYRJOA-UHFFFAOYSA-N

Compound name

(4-methylphenyl)methyl 4-[4-[4-[(diaminomethylideneamino)methyl]cyclohexanecarbonyl]oxyphenyl]benzoate

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]+	500.25438	223.3
[M+Na]+	522.23632	223.0
[M-H]-	498.23982	234.1
[M+NH4]+	517.28092	227.6
[M+K]+	538.21026	218.9
[M+H-H2O]+	482.24436	210.7
[M+HCOO]-	544.24530	241.7
[M+CH3COO]-	558.26095	251.0
[M+Na-2H]-	520.22177	219.0
[M]+	499.24655	219.0
[M]-	499.24765	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.25438

223.3

[M+Na]+

522.23632

223.0

[M-H]-

498.23982

234.1

[M+NH4]+

517.28092

227.6

[M+K]+

538.21026

218.9

[M+H-H2O]+

482.24436

210.7

[M+HCOO]-

544.24530

241.7

[M+CH3COO]-

558.26095

251.0

[M+Na-2H]-

520.22177

219.0

[M]+

499.24655

219.0

[M]-

499.24765

219.0

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

Schembl5051554

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe