Brn 4832799 (C26H32N2O8)

Structural Information

Molecular Formula

SMILES

CC(C)CC(C(=O)O)N1C(=O)C2C3C=CC(C2C1=O)C4C3C5C4C(=O)N(C5=O)C(CC(C)C)C(=O)O

InChI

InChI=1S/C26H32N2O8/c1-9(2)7-13(25(33)34)27-21(29)17-11-5-6-12(18(17)22(27)30)16-15(11)19-20(16)24(32)28(23(19)31)14(26(35)36)8-10(3)4/h5-6,9-20H,7-8H2,1-4H3,(H,33,34)(H,35,36)

InChIKey

YDNBSEBHAIJMNN-UHFFFAOYSA-N

Compound name

2-[5-(1-carboxy-3-methylbutyl)-4,6,11,13-tetraoxo-5,12-diazapentacyclo[7.5.2.02,8.03,7.010,14]hexadec-15-en-12-yl]-4-methylpentanoic 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	228.9
[M+Na]+	523.205068	225.7
[M-H]-	499.208574	225.1
[M+NH4]+	518.249673	233.1
[M+K]+	539.179008	228.0
[M+H-H2O]+	483.213110	220.2
[M+HCOO]-	545.214051	223.6
[M+CH3COO]-	559.229701	253.5
[M+Na-2H]-	521.190516	217.5
[M]+	500.21530142	240.4
[M]-	500.21639858	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.223126

228.9

[M+Na]+

523.205068

225.7

[M-H]-

499.208574

225.1

[M+NH4]+

518.249673

233.1

[M+K]+

539.179008

228.0

[M+H-H2O]+

483.213110

220.2

[M+HCOO]-

545.214051

223.6

[M+CH3COO]-

559.229701

253.5

[M+Na-2H]-

521.190516

217.5

[M]+

500.21530142

240.4

[M]-

500.21639858

240.4

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

Brn 4832799

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe