PubChemLite - Biomer (C45H55N3O8)

Structural Information

Molecular Formula

SMILES

CCCCCOC(=O)CC1=CC=C(C=C1)CC2=CC=C(C=C2)NC(=O)OCCCCOC(=O)NC3=CC=C(C=C3)CC4=CC=C(C=C4)NC(=O)OCCCCC

InChI

InChI=1S/C45H55N3O8/c1-3-5-7-27-53-42(49)33-38-13-11-34(12-14-38)31-35-15-21-40(22-16-35)47-44(51)55-29-9-10-30-56-45(52)48-41-25-19-37(20-26-41)32-36-17-23-39(24-18-36)46-43(50)54-28-8-6-4-2/h11-26H,3-10,27-33H2,1-2H3,(H,46,50)(H,47,51)(H,48,52)

InChIKey

CWEFIMQKSZFZNY-UHFFFAOYSA-N

Compound name

pentyl 2-[4-[[4-[4-[[4-[[4-(pentoxycarbonylamino)phenyl]methyl]phenyl]carbamoyloxy]butoxycarbonylamino]phenyl]methyl]phenyl]acetate

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]+	766.40618	289.1
[M+Na]+	788.38812	282.7
[M-H]-	764.39162	297.4
[M+NH4]+	783.43272	281.5
[M+K]+	804.36206	280.2
[M+H-H2O]+	748.39616	272.7
[M+HCOO]-	810.39710	305.5
[M+CH3COO]-	824.41275	295.7
[M+Na-2H]-	786.37357	282.2
[M]+	765.39835	296.7
[M]-	765.39945	296.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.40618

289.1

[M+Na]+

788.38812

282.7

[M-H]-

764.39162

297.4

[M+NH4]+

783.43272

281.5

[M+K]+

804.36206

280.2

[M+H-H2O]+

748.39616

272.7

[M+HCOO]-

810.39710

305.5

[M+CH3COO]-

824.41275

295.7

[M+Na-2H]-

786.37357

282.2

[M]+

765.39835

296.7

[M]-

765.39945

296.7

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

Biomer

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe