CID 460458

Mcs-689

Structural Information

Molecular Formula
C24H30ClN5O4
SMILES
CC(=O)N[C@@H](CCCN(CC1=CC=CC=C1)C(=O)N(CCCl)N=O)C(=O)NCC2=CC=CC=C2
InChI
InChI=1S/C24H30ClN5O4/c1-19(31)27-22(23(32)26-17-20-9-4-2-5-10-20)13-8-15-29(18-21-11-6-3-7-12-21)24(33)30(28-34)16-14-25/h2-7,9-12,22H,8,13-18H2,1H3,(H,26,32)(H,27,31)/t22-/m0/s1
InChIKey
NLPSZLLIPMXARH-QFIPXVFZSA-N
Compound name
(2S)-2-acetamido-N-benzyl-5-[benzyl-[2-chloroethyl(nitroso)carbamoyl]amino]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

487.19864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 488.20592 219.9
[M+Na]+ 510.18786 218.9
[M-H]- 486.19136 228.5
[M+NH4]+ 505.23246 227.1
[M+K]+ 526.16180 217.8
[M+H-H2O]+ 470.19590 209.0
[M+HCOO]- 532.19684 241.6
[M+CH3COO]- 546.21249 255.2
[M+Na-2H]- 508.17331 219.1
[M]+ 487.19809 225.8
[M]- 487.19919 225.8
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.