PubChemLite - Radiosumin (C22H32N4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1CCC(=C[C@@H](C(=O)O)NC(=O)[C@H](/C=C/2\CC[C@H](C=C2)N)NC(=O)C)CC1

InChI

InChI=1S/C22H32N4O5/c1-13(27)24-18-9-5-16(6-10-18)12-20(22(30)31)26-21(29)19(25-14(2)28)11-15-3-7-17(23)8-4-15/h3,7,11-12,17-20H,4-6,8-10,23H2,1-2H3,(H,24,27)(H,25,28)(H,26,29)(H,30,31)/b15-11-,16-12?/t17-,18?,19-,20-/m0/s1

InChIKey

BZYYTAOQKTUZST-NRZWWCDRSA-N

Compound name

(2S)-2-[[(2S,3E)-2-acetamido-3-[(4R)-4-aminocyclohex-2-en-1-ylidene]propanoyl]amino]-3-(4-acetamidocyclohexylidene)propanoic 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]+	433.24455	203.2
[M+Na]+	455.22649	199.1
[M-H]-	431.22999	205.0
[M+NH4]+	450.27109	209.1
[M+K]+	471.20043	197.5
[M+H-H2O]+	415.23453	194.6
[M+HCOO]-	477.23547	215.7
[M+CH3COO]-	491.25112	237.5
[M+Na-2H]-	453.21194	195.0
[M]+	432.23672	192.1
[M]-	432.23782	192.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.24455

203.2

[M+Na]+

455.22649

199.1

[M-H]-

431.22999

205.0

[M+NH4]+

450.27109

209.1

[M+K]+

471.20043

197.5

[M+H-H2O]+

415.23453

194.6

[M+HCOO]-

477.23547

215.7

[M+CH3COO]-

491.25112

237.5

[M+Na-2H]-

453.21194

195.0

[M]+

432.23672

192.1

[M]-

432.23782

192.1

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

Radiosumin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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