CID 3040610

Serine, n-(3-(bis(2-chloroethyl)amino)-4-methylbenzoyl)-, sodium salt

Structural Information

Molecular Formula
C15H20Cl2N2O4
SMILES
CC1=C(C=C(C=C1)C(=O)N[C@@H](CO)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C15H20Cl2N2O4/c1-10-2-3-11(14(21)18-12(9-20)15(22)23)8-13(10)19(6-4-16)7-5-17/h2-3,8,12,20H,4-7,9H2,1H3,(H,18,21)(H,22,23)/t12-/m0/s1
InChIKey
CXDMTUWXIFRUCM-LBPRGKRZSA-N
Compound name
(2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.08002 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.08730 179.5
[M+Na]+ 385.06924 184.6
[M-H]- 361.07274 181.0
[M+NH4]+ 380.11384 192.3
[M+K]+ 401.04318 180.3
[M+H-H2O]+ 345.07728 174.7
[M+HCOO]- 407.07822 190.8
[M+CH3COO]- 421.09387 216.5
[M+Na-2H]- 383.05469 177.7
[M]+ 362.07947 184.4
[M]- 362.08057 184.4
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.