CID 3068455

Brn 5651606

Structural Information

Molecular Formula
C16H27Cl2N5O4
SMILES
CC(C)C[C@@H](C(=O)NC(=O)[C@@H]1CCCN1C(=O)N(CCCl)N=O)NCCCl
InChI
InChI=1S/C16H27Cl2N5O4/c1-11(2)10-12(19-7-5-17)14(24)20-15(25)13-4-3-8-22(13)16(26)23(21-27)9-6-18/h11-13,19H,3-10H2,1-2H3,(H,20,24,25)/t12-,13-/m0/s1
InChIKey
OZVLJNCQGIEYIQ-STQMWFEESA-N
Compound name
(2S)-1-N-(2-chloroethyl)-2-N-[(2S)-2-(2-chloroethylamino)-4-methylpentanoyl]-1-N-nitrosopyrrolidine-1,2-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.144 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.15128 201.6
[M+Na]+ 446.13322 202.7
[M-H]- 422.13672 204.9
[M+NH4]+ 441.17782 213.0
[M+K]+ 462.10716 201.3
[M+H-H2O]+ 406.14126 194.3
[M+HCOO]- 468.14220 213.9
[M+CH3COO]- 482.15785 236.8
[M+Na-2H]- 444.11867 196.3
[M]+ 423.14345 205.7
[M]- 423.14455 205.7
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.