Brn 0735444 (C26H32N2O8)

Structural Information

Molecular Formula

SMILES

C1=CC2C3C(C1C4C2C(=O)N(C4=O)CCCCCC(=O)O)C5C3C(=O)N(C5=O)CCCCCC(=O)O

InChI

InChI=1S/C26H32N2O8/c29-15(30)7-3-1-5-11-27-23(33)19-13-9-10-14(20(19)24(27)34)18-17(13)21-22(18)26(36)28(25(21)35)12-6-2-4-8-16(31)32/h9-10,13-14,17-22H,1-8,11-12H2,(H,29,30)(H,31,32)

InChIKey

RKDJBFWNNPUAEV-UHFFFAOYSA-N

Compound name

6-[5-(5-carboxypentyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]hexanoic acid

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]+	501.223126	224.2
[M+Na]+	523.205068	222.7
[M-H]-	499.208574	220.4
[M+NH4]+	518.249673	228.9
[M+K]+	539.179008	222.4
[M+H-H2O]+	483.213110	214.1
[M+HCOO]-	545.214051	223.1
[M+CH3COO]-	559.229701	249.7
[M+Na-2H]-	521.190516	217.0
[M]+	500.21530142	238.1
[M]-	500.21639858	238.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.223126

224.2

[M+Na]+

523.205068

222.7

[M-H]-

499.208574

220.4

[M+NH4]+

518.249673

228.9

[M+K]+

539.179008

222.4

[M+H-H2O]+

483.213110

214.1

[M+HCOO]-

545.214051

223.1

[M+CH3COO]-

559.229701

249.7

[M+Na-2H]-

521.190516

217.0

[M]+

500.21530142

238.1

[M]-

500.21639858

238.1

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

Brn 0735444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe