PubChemLite - Schembl15590180 (C30H32N4O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1[C@@H]([C@@H](NC(=O)[C@H]([C@H](OC(=O)C(OC1=O)CC2=CC=CC=C2)C)NC(=O)C3=C(C=CC=N3)O)CC4=CN=CC=C4)O

InChI

InChI=1S/C30H32N4O8/c1-17-26(36)21(14-20-10-6-12-31-16-20)33-27(37)24(34-28(38)25-22(35)11-7-13-32-25)18(2)41-30(40)23(42-29(17)39)15-19-8-4-3-5-9-19/h3-13,16-18,21,23-24,26,35-36H,14-15H2,1-2H3,(H,33,37)(H,34,38)/t17-,18-,21+,23?,24+,26+/m1/s1

InChIKey

SQSZKIJLJSYTLS-WZGBZFHWSA-N

Compound name

N-[(5R,6S,9S,10S,11R)-2-benzyl-10-hydroxy-5,11-dimethyl-3,7,12-trioxo-9-(pyridin-3-ylmethyl)-1,4-dioxa-8-azacyclododec-6-yl]-3-hydroxypyridine-2-carboxamide

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]+	577.22928	238.7
[M+Na]+	599.21122	241.7
[M-H]-	575.21472	243.0
[M+NH4]+	594.25582	229.4
[M+K]+	615.18516	239.1
[M+H-H2O]+	559.21926	228.8
[M+HCOO]-	621.22020	244.3
[M+CH3COO]-	635.23585	250.5
[M+Na-2H]-	597.19667	232.7
[M]+	576.22145	233.4
[M]-	576.22255	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.22928

238.7

[M+Na]+

599.21122

241.7

[M-H]-

575.21472

243.0

[M+NH4]+

594.25582

229.4

[M+K]+

615.18516

239.1

[M+H-H2O]+

559.21926

228.8

[M+HCOO]-

621.22020

244.3

[M+CH3COO]-

635.23585

250.5

[M+Na-2H]-

597.19667

232.7

[M]+

576.22145

233.4

[M]-

576.22255

233.4

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

Schembl15590180

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe