CID 18223637

Pmr

Structural Information

Molecular Formula
C16H30N6O4S
SMILES
CSCCC(C(=O)NC(CCCN=C(N)N)C(=O)O)NC(=O)C1CCCN1
InChI
InChI=1S/C16H30N6O4S/c1-27-9-6-11(21-13(23)10-4-2-7-19-10)14(24)22-12(15(25)26)5-3-8-20-16(17)18/h10-12,19H,2-9H2,1H3,(H,21,23)(H,22,24)(H,25,26)(H4,17,18,20)
InChIKey
BARPGRUZBKFJMA-UHFFFAOYSA-N
Compound name
5-(diaminomethylideneamino)-2-[[4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoyl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.20493 Da
Monoisotopic Mass

-4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.21221 193.0
[M+Na]+ 425.19415 189.2
[M-H]- 401.19765 190.6
[M+NH4]+ 420.23875 200.6
[M+K]+ 441.16809 187.9
[M+H-H2O]+ 385.20219 183.6
[M+HCOO]- 447.20313 204.1
[M+CH3COO]- 461.21878 230.8
[M+Na-2H]- 423.17960 186.2
[M]+ 402.20438 187.1
[M]- 402.20548 187.1
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.