CID 3047156

L-lysyl-l-valylsarcolysine hydrochloride

Structural Information

Molecular Formula
C24H39Cl2N5O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C24H39Cl2N5O4/c1-16(2)21(30-22(32)19(28)5-3-4-12-27)23(33)29-20(24(34)35)15-17-6-8-18(9-7-17)31(13-10-25)14-11-26/h6-9,16,19-21H,3-5,10-15,27-28H2,1-2H3,(H,29,33)(H,30,32)(H,34,35)/t19-,20-,21-/m0/s1
InChIKey
SLDGMZUOLKNCJU-ACRUOGEOSA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

531.2379 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 532.24518 231.0
[M+Na]+ 554.22712 228.7
[M-H]- 530.23062 231.4
[M+NH4]+ 549.27172 235.6
[M+K]+ 570.20106 226.0
[M+H-H2O]+ 514.23516 224.1
[M+HCOO]- 576.23610 239.5
[M+CH3COO]- 590.25175 260.1
[M+Na-2H]- 552.21257 220.8
[M]+ 531.23735 233.6
[M]- 531.23845 233.6
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.