PubChemLite - Tmc-2b (C28H34N4O8)

Structural Information

Molecular Formula

SMILES

CC(C[C@@H](C(=O)O)NC(=O)[C@@H]1CC2=CC(=C(C(=C2CN1C(=O)[C@H](CC3=CNC4=CC=CC=C43)N)O)OC)O)CO

InChI

InChI=1S/C28H34N4O8/c1-14(13-33)7-21(28(38)39)31-26(36)22-9-15-10-23(34)25(40-2)24(35)18(15)12-32(22)27(37)19(29)8-16-11-30-20-6-4-3-5-17(16)20/h3-6,10-11,14,19,21-22,30,33-35H,7-9,12-13,29H2,1-2H3,(H,31,36)(H,38,39)/t14?,19-,21-,22-/m0/s1

InChIKey

WVYIXBYYAHYOIW-KQNCPTOESA-N

Compound name

(2S)-2-[[(3S)-2-[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]-6,8-dihydroxy-7-methoxy-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-5-hydroxy-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]+	555.24498	225.5
[M+Na]+	577.22692	225.0
[M-H]-	553.23042	224.3
[M+NH4]+	572.27152	226.0
[M+K]+	593.20086	223.5
[M+H-H2O]+	537.23496	217.5
[M+HCOO]-	599.23590	230.8
[M+CH3COO]-	613.25155	252.6
[M+Na-2H]-	575.21237	219.1
[M]+	554.23715	224.2
[M]-	554.23825	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.24498

225.5

[M+Na]+

577.22692

225.0

[M-H]-

553.23042

224.3

[M+NH4]+

572.27152

226.0

[M+K]+

593.20086

223.5

[M+H-H2O]+

537.23496

217.5

[M+HCOO]-

599.23590

230.8

[M+CH3COO]-

613.25155

252.6

[M+Na-2H]-

575.21237

219.1

[M]+

554.23715

224.2

[M]-

554.23825

224.2

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

Tmc-2b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe