CID 14210103

Brn 6241378

Structural Information

Molecular Formula
C13H22ClN5O4
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O
InChI
InChI=1S/C13H22ClN5O4/c1-8(2)10(11(15)20)16-12(21)9-4-3-6-18(9)13(22)19(17-23)7-5-14/h8-10H,3-7H2,1-2H3,(H2,15,20)(H,16,21)/t9-,10-/m0/s1
InChIKey
HLOBSLOGSOBWJY-UWVGGRQHSA-N
Compound name
(2S)-2-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-N-(2-chloroethyl)-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.13602 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14330 181.7
[M+Na]+ 370.12524 183.5
[M-H]- 346.12874 185.5
[M+NH4]+ 365.16984 195.3
[M+K]+ 386.09918 184.0
[M+H-H2O]+ 330.13328 174.0
[M+HCOO]- 392.13422 199.2
[M+CH3COO]- 406.14987 224.6
[M+Na-2H]- 368.11069 177.4
[M]+ 347.13547 182.5
[M]- 347.13657 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.