PubChemLite - Circinamide (C18H34N4O5)

Structural Information

Molecular Formula

SMILES

CC(C)C[C@@H](C(=O)N(CCCCN)CCCCN)NC(=O)[C@@H]1[C@H](O1)C(=O)O

InChI

InChI=1S/C18H34N4O5/c1-12(2)11-13(21-16(23)14-15(27-14)18(25)26)17(24)22(9-5-3-7-19)10-6-4-8-20/h12-15H,3-11,19-20H2,1-2H3,(H,21,23)(H,25,26)/t13-,14-,15-/m0/s1

InChIKey

QQVXQLBKFHMJOV-KKUMJFAQSA-N

Compound name

(2S,3S)-3-[[(2S)-1-[bis(4-aminobutyl)amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]oxirane-2-carboxylic 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]+	387.26021	191.4
[M+Na]+	409.24215	192.7
[M-H]-	385.24565	194.2
[M+NH4]+	404.28675	195.4
[M+K]+	425.21609	191.2
[M+H-H2O]+	369.25019	183.1
[M+HCOO]-	431.25113	209.4
[M+CH3COO]-	445.26678	235.3
[M+Na-2H]-	407.22760	186.2
[M]+	386.25238	195.7
[M]-	386.25348	195.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.26021

191.4

[M+Na]+

409.24215

192.7

[M-H]-

385.24565

194.2

[M+NH4]+

404.28675

195.4

[M+K]+

425.21609

191.2

[M+H-H2O]+

369.25019

183.1

[M+HCOO]-

431.25113

209.4

[M+CH3COO]-

445.26678

235.3

[M+Na-2H]-

407.22760

186.2

[M]+

386.25238

195.7

[M]-

386.25348

195.7

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

Circinamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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