CID 3042782

60557-51-9

Structural Information

Molecular Formula
C18H26Cl2N2O4
SMILES
CCC(C)OC(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C18H26Cl2N2O4/c1-3-13(2)26-18(25)21-16(17(23)24)12-14-4-6-15(7-5-14)22(10-8-19)11-9-20/h4-7,13,16H,3,8-12H2,1-2H3,(H,21,25)(H,23,24)/t13?,16-/m0/s1
InChIKey
IZIDSKSMONWDFQ-VYIIXAMBSA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(butan-2-yloxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

404.12695 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.13423 193.4
[M+Na]+ 427.11617 196.6
[M-H]- 403.11967 195.5
[M+NH4]+ 422.16077 204.9
[M+K]+ 443.09011 192.9
[M+H-H2O]+ 387.12421 187.6
[M+HCOO]- 449.12515 204.3
[M+CH3COO]- 463.14080 226.4
[M+Na-2H]- 425.10162 190.1
[M]+ 404.12640 200.2
[M]- 404.12750 200.2
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

patents stripe