CID 3068452

Brn 5661175

Structural Information

Molecular Formula
C16H27ClN6O5
SMILES
CC(C)C[C@@H](C(=O)NCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O
InChI
InChI=1S/C16H27ClN6O5/c1-10(2)8-11(14(25)19-9-13(18)24)20-15(26)12-4-3-6-22(12)16(27)23(21-28)7-5-17/h10-12H,3-9H2,1-2H3,(H2,18,24)(H,19,25)(H,20,26)/t11-,12-/m0/s1
InChIKey
GYYRDJMMVDRHEC-RYUDHWBXSA-N
Compound name
(2S)-2-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-N-(2-chloroethyl)-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.17316 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.18044 198.9
[M+Na]+ 441.16238 198.6
[M-H]- 417.16588 202.4
[M+NH4]+ 436.20698 209.1
[M+K]+ 457.13632 199.6
[M+H-H2O]+ 401.17042 190.6
[M+HCOO]- 463.17136 216.0
[M+CH3COO]- 477.18701 240.4
[M+Na-2H]- 439.14783 193.2
[M]+ 418.17261 200.2
[M]- 418.17371 200.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.