PubChemLite - Cryptomaldamide (C18H33N5O5)

Structural Information

Molecular Formula

SMILES

CC(C)[C@@H](/C=C(\C)/C(=O)O)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CO)N=C(N)N

InChI

InChI=1S/C18H33N5O5/c1-9(2)13(7-11(5)17(27)28)23(6)16(26)14(10(3)4)22-15(25)12(8-24)21-18(19)20/h7,9-10,12-14,24H,8H2,1-6H3,(H,22,25)(H,27,28)(H4,19,20,21)/b11-7+/t12-,13+,14-/m0/s1

InChIKey

FUCBQNSQRCPSGC-BOUYHWOHSA-N

Compound name

(E,4S)-4-[[(2S)-2-[[(2S)-2-(diaminomethylideneamino)-3-hydroxypropanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoic 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]+	400.25545	194.8
[M+Na]+	422.23739	212.8
[M-H]-	398.24089	210.6
[M+NH4]+	417.28199	205.7
[M+K]+	438.21133	205.5
[M+H-H2O]+	382.24543	196.7
[M+HCOO]-	444.24637	178.2
[M+CH3COO]-	458.26202	241.8
[M+Na-2H]-	420.22284	192.2
[M]+	399.24762	182.9
[M]-	399.24872	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

400.25545

194.8

[M+Na]+

422.23739

212.8

[M-H]-

398.24089

210.6

[M+NH4]+

417.28199

205.7

[M+K]+

438.21133

205.5

[M+H-H2O]+

382.24543

196.7

[M+HCOO]-

444.24637

178.2

[M+CH3COO]-

458.26202

241.8

[M+Na-2H]-

420.22284

192.2

[M]+

399.24762

182.9

[M]-

399.24872

182.9

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

Cryptomaldamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe