PubChemLite - Chembl3814386 (C27H30N4O5)

Structural Information

Molecular Formula

SMILES

CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC2=CC=CC=C2)N3C=CC4=C(C3=O)NC=C4

InChI

InChI=1S/C27H30N4O5/c1-2-36-23(32)9-8-21(17-20-11-14-29-25(20)33)30-26(34)22(16-18-6-4-3-5-7-18)31-15-12-19-10-13-28-24(19)27(31)35/h3-10,12-13,15,20-22,28H,2,11,14,16-17H2,1H3,(H,29,33)(H,30,34)/b9-8+/t20-,21+,22-/m0/s1

InChIKey

DYJVCXYQUXBZBF-IGAKSVPKSA-N

Compound name

ethyl (E,4S)-5-[(3S)-2-oxopyrrolidin-3-yl]-4-[[(2S)-2-(7-oxo-1H-pyrrolo[2,3-c]pyridin-6-yl)-3-phenylpropanoyl]amino]pent-2-enoate

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]+	491.22890	216.1
[M+Na]+	513.21084	217.8
[M-H]-	489.21434	220.1
[M+NH4]+	508.25544	220.8
[M+K]+	529.18478	212.1
[M+H-H2O]+	473.21888	205.9
[M+HCOO]-	535.21982	229.1
[M+CH3COO]-	549.23547	235.1
[M+Na-2H]-	511.19629	210.6
[M]+	490.22107	215.2
[M]-	490.22217	215.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.22890

216.1

[M+Na]+

513.21084

217.8

[M-H]-

489.21434

220.1

[M+NH4]+

508.25544

220.8

[M+K]+

529.18478

212.1

[M+H-H2O]+

473.21888

205.9

[M+HCOO]-

535.21982

229.1

[M+CH3COO]-

549.23547

235.1

[M+Na-2H]-

511.19629

210.6

[M]+

490.22107

215.2

[M]-

490.22217

215.2

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

Chembl3814386

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe