CID 3070996

N(sup 2)-(((2-chloroethyl)nitrosoamino)carbonyl)-l-lysyl-l-prolyl-l-valinamide hydrochloride

Structural Information

Molecular Formula
C19H34ClN7O5
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C19H34ClN7O5/c1-12(2)15(16(22)28)24-17(29)14-7-5-10-26(14)18(30)13(6-3-4-9-21)23-19(31)27(25-32)11-8-20/h12-15H,3-11,21H2,1-2H3,(H2,22,28)(H,23,31)(H,24,29)/t13-,14-,15-/m0/s1
InChIKey
JDIYBBBSZWBZHL-KKUMJFAQSA-N
Compound name
(2S)-1-[(2S)-6-amino-2-[[2-chloroethyl(nitroso)carbamoyl]amino]hexanoyl]-N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

475.231 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.23828 214.9
[M+Na]+ 498.22022 212.2
[M-H]- 474.22372 217.6
[M+NH4]+ 493.26482 222.2
[M+K]+ 514.19416 213.7
[M+H-H2O]+ 458.22826 206.0
[M+HCOO]- 520.22920 230.6
[M+CH3COO]- 534.24485 254.9
[M+Na-2H]- 496.20567 206.5
[M]+ 475.23045 214.9
[M]- 475.23155 214.9
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.