PubChemLite - Jnxtwofulbdzar-upvqgacjsa-n (C29H27N5O8)

Structural Information

Molecular Formula

SMILES

COC1=CC2=CC(=C1)OCC(=O)NCC3=C(C=C(C=C3)O[C@H]4CN(C[C@@H]4NC2=O)C(=O)C5=C6C=CC=NC6=NO5)OC

InChI

InChI=1S/C29H27N5O8/c1-38-19-8-17-9-20(10-19)40-15-25(35)31-12-16-5-6-18(11-23(16)39-2)41-24-14-34(13-22(24)32-28(17)36)29(37)26-21-4-3-7-30-27(21)33-42-26/h3-11,22,24H,12-15H2,1-2H3,(H,31,35)(H,32,36)/t22-,24-/m0/s1

InChIKey

JNXTWOFULBDZAR-UPVQGACJSA-N

Compound name

(3S,7S)-12,21-dimethoxy-5-([1,2]oxazolo[3,4-b]pyridine-3-carbonyl)-2,15-dioxa-5,8,18-triazatetracyclo[18.2.2.110,14.03,7]pentacosa-1(22),10(25),11,13,20,23-hexaene-9,17-dione

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]+	574.19328	198.4
[M+Na]+	596.17522	195.8
[M-H]-	572.17872	185.8
[M+NH4]+	591.21982	197.2
[M+K]+	612.14916	200.6
[M+H-H2O]+	556.18326	195.7
[M+HCOO]-	618.18420	188.8
[M+CH3COO]-	632.19985	197.4
[M+Na-2H]-	594.16067	224.1
[M]+	573.18545	202.9
[M]-	573.18655	202.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.19328

198.4

[M+Na]+

596.17522

195.8

[M-H]-

572.17872

185.8

[M+NH4]+

591.21982

197.2

[M+K]+

612.14916

200.6

[M+H-H2O]+

556.18326

195.7

[M+HCOO]-

618.18420

188.8

[M+CH3COO]-

632.19985

197.4

[M+Na-2H]-

594.16067

224.1

[M]+

573.18545

202.9

[M]-

573.18655

202.9

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

Jnxtwofulbdzar-upvqgacjsa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe