PubChemLite - Radiosumin b (C23H32N4O5)

Structural Information

Molecular Formula

SMILES

CC(=O)N[C@@H]1CC/C(=C\[C@@H](C(=O)O)NC(=O)[C@H](/C=C/2\CC[C@H](C=C2)NC)NC(=O)C)/C=C1

InChI

InChI=1S/C23H32N4O5/c1-14(28)25-19-10-6-17(7-11-19)13-21(23(31)32)27-22(30)20(26-15(2)29)12-16-4-8-18(24-3)9-5-16/h4,6,8,10,12-13,18-21,24H,5,7,9,11H2,1-3H3,(H,25,28)(H,26,29)(H,27,30)(H,31,32)/b16-12-,17-13-/t18-,19-,20-,21-/m0/s1

InChIKey

DXOBDIZQMJWEAT-BMPSSULNSA-N

Compound name

(2S,3E)-3-[(4R)-4-acetamidocyclohex-2-en-1-ylidene]-2-[[(2S,3E)-2-acetamido-3-[(4R)-4-(methylamino)cyclohex-2-en-1-ylidene]propanoyl]amino]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]+	445.24455	206.4
[M+Na]+	467.22649	202.8
[M-H]-	443.22999	209.0
[M+NH4]+	462.27109	212.2
[M+K]+	483.20043	201.1
[M+H-H2O]+	427.23453	197.4
[M+HCOO]-	489.23547	220.7
[M+CH3COO]-	503.25112	240.3
[M+Na-2H]-	465.21194	199.7
[M]+	444.23672	198.0
[M]-	444.23782	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.24455

206.4

[M+Na]+

467.22649

202.8

[M-H]-

443.22999

209.0

[M+NH4]+

462.27109

212.2

[M+K]+

483.20043

201.1

[M+H-H2O]+

427.23453

197.4

[M+HCOO]-

489.23547

220.7

[M+CH3COO]-

503.25112

240.3

[M+Na-2H]-

465.21194

199.7

[M]+

444.23672

198.0

[M]-

444.23782

198.0

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

Radiosumin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe