CID 3068457

Brn 5673217

Structural Information

Molecular Formula
C18H30Cl2N6O5
SMILES
CC(C)C[C@@H](C(=O)NC(=O)CNCCCl)NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O
InChI
InChI=1S/C18H30Cl2N6O5/c1-12(2)10-13(16(28)23-15(27)11-21-7-5-19)22-17(29)14-4-3-8-25(14)18(30)26(24-31)9-6-20/h12-14,21H,3-11H2,1-2H3,(H,22,29)(H,23,27,28)/t13-,14-/m0/s1
InChIKey
VIINJAQXOVFJEK-KBPBESRZSA-N
Compound name
(2S)-1-N-(2-chloroethyl)-2-N-[(2S)-1-[[2-(2-chloroethylamino)acetyl]amino]-4-methyl-1-oxopentan-2-yl]-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

480.16547 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.17275 214.2
[M+Na]+ 503.15469 213.6
[M-H]- 479.15819 217.5
[M+NH4]+ 498.19929 222.9
[M+K]+ 519.12863 212.9
[M+H-H2O]+ 463.16273 206.7
[M+HCOO]- 525.16367 226.6
[M+CH3COO]- 539.17932 249.2
[M+Na-2H]- 501.14014 208.0
[M]+ 480.16492 218.5
[M]- 480.16602 218.5
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.