PubChemLite - Retosiban (C27H34N4O5)

Structural Information

Molecular Formula

SMILES

CC[C@H](C)[C@@H]1C(=O)N[C@@H](C(=O)N1[C@H](C2=COC(=N2)C)C(=O)N3CCOCC3)C4CC5=CC=CC=C5C4

InChI

InChI=1S/C27H34N4O5/c1-4-16(2)23-25(32)29-22(20-13-18-7-5-6-8-19(18)14-20)26(33)31(23)24(21-15-36-17(3)28-21)27(34)30-9-11-35-12-10-30/h5-8,15-16,20,22-24H,4,9-14H2,1-3H3,(H,29,32)/t16-,22+,23+,24+/m0/s1

InChIKey

PLVGDGRBPMVYPB-FDUHJNRSSA-N

Compound name

(3R,6R)-6-[(2S)-butan-2-yl]-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-1-(2-methyl-1,3-oxazol-4-yl)-2-morpholin-4-yl-2-oxoethyl]piperazine-2,5-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]+	495.26021	218.6
[M+Na]+	517.24215	227.3
[M+NH4]+	512.28675	221.6
[M+K]+	533.21609	228.0
[M-H]-	493.24565	223.5
[M+Na-2H]-	515.22760	218.5
[M]+	494.25238	220.6
[M]-	494.25348	220.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.26021

218.6

[M+Na]+

517.24215

227.3

[M+NH4]+

512.28675

221.6

[M+K]+

533.21609

228.0

[M-H]-

493.24565

223.5

[M+Na-2H]-

515.22760

218.5

[M]+

494.25238

220.6

[M]-

494.25348

220.6

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

Retosiban

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe