CID 3068458

Brn 5663763

Structural Information

Molecular Formula
C17H29ClN6O5
SMILES
CC(C)C[C@@H](C(=O)NC(=O)CNCCCl)NC(=O)[C@@H]1CCCN1C(=O)N(C)N=O
InChI
InChI=1S/C17H29ClN6O5/c1-11(2)9-12(15(26)21-14(25)10-19-7-6-18)20-16(27)13-5-4-8-24(13)17(28)23(3)22-29/h11-13,19H,4-10H2,1-3H3,(H,20,27)(H,21,25,26)/t12-,13-/m0/s1
InChIKey
LBUISMOCPXPDEA-STQMWFEESA-N
Compound name
(2S)-2-N-[(2S)-1-[[2-(2-chloroethylamino)acetyl]amino]-4-methyl-1-oxopentan-2-yl]-1-N-methyl-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.18878 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.19606 203.6
[M+Na]+ 455.17800 202.9
[M-H]- 431.18150 207.5
[M+NH4]+ 450.22260 213.6
[M+K]+ 471.15194 204.0
[M+H-H2O]+ 415.18604 195.2
[M+HCOO]- 477.18698 221.0
[M+CH3COO]- 491.20263 243.1
[M+Na-2H]- 453.16345 198.4
[M]+ 432.18823 206.2
[M]- 432.18933 206.2
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.