CID 496382

Nsc688142

Structural Information

Molecular Formula
C21H36N4O4S2
SMILES
CN(C)C1=CC(=NC(=C1)CNC(CCSC)C(=O)OC)CNC(CCSC)C(=O)OC
InChI
InChI=1S/C21H36N4O4S2/c1-25(2)17-11-15(13-22-18(7-9-30-5)20(26)28-3)24-16(12-17)14-23-19(8-10-31-6)21(27)29-4/h11-12,18-19,22-23H,7-10,13-14H2,1-6H3
InChIKey
GSMQWKQZYYRVAM-UHFFFAOYSA-N
Compound name
methyl 2-[[4-(dimethylamino)-6-[[(1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl)amino]methyl]pyridin-2-yl]methylamino]-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.2178 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.22508 212.0
[M+Na]+ 495.20702 211.5
[M-H]- 471.21052 212.9
[M+NH4]+ 490.25162 218.5
[M+K]+ 511.18096 208.2
[M+H-H2O]+ 455.21506 201.8
[M+HCOO]- 517.21600 220.3
[M+CH3COO]- 531.23165 245.9
[M+Na-2H]- 493.19247 206.9
[M]+ 472.21725 220.4
[M]- 472.21835 220.4
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.