CID 3034729

52616-30-5

Structural Information

Molecular Formula
C21H24Cl2N2O4
SMILES
CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C21H24Cl2N2O4/c1-14-2-5-16(13-19(14)25(10-8-22)11-9-23)20(27)24-18(21(28)29)12-15-3-6-17(26)7-4-15/h2-7,13,18,26H,8-12H2,1H3,(H,24,27)(H,28,29)/t18-/m0/s1
InChIKey
HGIHLCKXLGMWHK-SFHVURJKSA-N
Compound name
(2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.1113 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11858 199.9
[M+Na]+ 461.10052 204.4
[M-H]- 437.10402 204.3
[M+NH4]+ 456.14512 209.3
[M+K]+ 477.07446 198.9
[M+H-H2O]+ 421.10856 193.3
[M+HCOO]- 483.10950 210.6
[M+CH3COO]- 497.12515 231.1
[M+Na-2H]- 459.08597 197.1
[M]+ 438.11075 205.3
[M]- 438.11185 205.3
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.