CID 83436

Asalin

Structural Information

Molecular Formula
C22H33Cl2N3O4
SMILES
CCOC(=O)[C@@H](C(C)C)NC(=O)C(CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)C
InChI
InChI=1S/C22H33Cl2N3O4/c1-5-31-22(30)20(15(2)3)26-21(29)19(25-16(4)28)14-17-6-8-18(9-7-17)27(12-10-23)13-11-24/h6-9,15,19-20H,5,10-14H2,1-4H3,(H,25,28)(H,26,29)/t19?,20-/m1/s1
InChIKey
LGLLXTFYYXSARU-GFOWMXPYSA-N
Compound name
ethyl (2R)-2-[[2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

473.1848 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.19208 212.0
[M+Na]+ 496.17402 217.6
[M+NH4]+ 491.21862 215.1
[M+K]+ 512.14796 213.6
[M-H]- 472.17752 211.6
[M+Na-2H]- 494.15947 212.4
[M]+ 473.18425 212.6
[M]- 473.18535 212.6
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