CID 3047158

Methyl ester of l-lysylsarcolysine trihydrochloride

Structural Information

Molecular Formula
C20H32Cl2N4O3
SMILES
COC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C20H32Cl2N4O3/c1-29-20(28)18(25-19(27)17(24)4-2-3-11-23)14-15-5-7-16(8-6-15)26(12-9-21)13-10-22/h5-8,17-18H,2-4,9-14,23-24H2,1H3,(H,25,27)/t17-,18-/m0/s1
InChIKey
KZKQQAWNPAYLMP-ROUUACIJSA-N
Compound name
methyl (2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.18515 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.19243 210.1
[M+Na]+ 469.17437 211.2
[M-H]- 445.17787 212.0
[M+NH4]+ 464.21897 219.4
[M+K]+ 485.14831 207.1
[M+H-H2O]+ 429.18241 203.1
[M+HCOO]- 491.18335 222.4
[M+CH3COO]- 505.19900 241.6
[M+Na-2H]- 467.15982 204.6
[M]+ 446.18460 214.6
[M]- 446.18570 214.6
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

No patent data available for this compound.