PubChemLite - Dihydrokikumycin b (C14H21N7O2)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=C1C(=O)NCCC(=N)N)NC(=O)[C@@H]2CCC(=N2)N

InChI

InChI=1S/C14H21N7O2/c1-21-7-8(19-13(22)9-2-3-12(17)20-9)6-10(21)14(23)18-5-4-11(15)16/h6-7,9H,2-5H2,1H3,(H3,15,16)(H2,17,20)(H,18,23)(H,19,22)/t9-/m0/s1

InChIKey

JUMUOZAQBGYHOE-VIFPVBQESA-N

Compound name

4-[[(2S)-5-amino-3,4-dihydro-2H-pyrrole-2-carbonyl]amino]-N-(3-amino-3-iminopropyl)-1-methylpyrrole-2-carboxamide

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]+	320.18294	172.6
[M+Na]+	342.16488	175.7
[M-H]-	318.16838	176.8
[M+NH4]+	337.20948	185.5
[M+K]+	358.13882	173.7
[M+H-H2O]+	302.17292	163.0
[M+HCOO]-	364.17386	196.3
[M+CH3COO]-	378.18951	219.6
[M+Na-2H]-	340.15033	170.8
[M]+	319.17511	167.3
[M]-	319.17621	167.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

320.18294

172.6

[M+Na]+

342.16488

175.7

[M-H]-

318.16838

176.8

[M+NH4]+

337.20948

185.5

[M+K]+

358.13882

173.7

[M+H-H2O]+

302.17292

163.0

[M+HCOO]-

364.17386

196.3

[M+CH3COO]-

378.18951

219.6

[M+Na-2H]-

340.15033

170.8

[M]+

319.17511

167.3

[M]-

319.17621

167.3

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

Dihydrokikumycin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe