CID 460462

Mcs-695

Structural Information

Molecular Formula
C25H32ClN5O4
SMILES
CC(=O)N[C@@H](CCCCN(CC1=CC=CC=C1)C(=O)N(CCCl)N=O)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C25H32ClN5O4/c1-20(32)28-23(24(33)27-18-21-10-4-2-5-11-21)14-8-9-16-30(19-22-12-6-3-7-13-22)25(34)31(29-35)17-15-26/h2-7,10-13,23H,8-9,14-19H2,1H3,(H,27,33)(H,28,32)/t23-/m0/s1
InChIKey
QPCSANVWFZHCCL-QHCPKHFHSA-N
Compound name
(2S)-2-acetamido-N-benzyl-6-[benzyl-[2-chloroethyl(nitroso)carbamoyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

501.2143 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.22158 224.2
[M+Na]+ 524.20352 222.8
[M-H]- 500.20702 232.6
[M+NH4]+ 519.24812 230.9
[M+K]+ 540.17746 221.5
[M+H-H2O]+ 484.21156 213.1
[M+HCOO]- 546.21250 245.6
[M+CH3COO]- 560.22815 258.0
[M+Na-2H]- 522.18897 223.0
[M]+ 501.21375 230.5
[M]- 501.21485 230.5
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.