CID 18222771

Mer

Structural Information

Molecular Formula
C16H30N6O6S
SMILES
CSCCC(C(=O)NC(CCC(=O)O)C(=O)NC(CCCN=C(N)N)C(=O)O)N
InChI
InChI=1S/C16H30N6O6S/c1-29-8-6-9(17)13(25)21-10(4-5-12(23)24)14(26)22-11(15(27)28)3-2-7-20-16(18)19/h9-11H,2-8,17H2,1H3,(H,21,25)(H,22,26)(H,23,24)(H,27,28)(H4,18,19,20)
InChIKey
KQBJYJXPZBNEIK-UHFFFAOYSA-N
Compound name
4-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-[[1-carboxy-4-(diaminomethylideneamino)butyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.19476 Da
Monoisotopic Mass

-4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.20204 200.3
[M+Na]+ 457.18398 214.4
[M-H]- 433.18748 210.6
[M+NH4]+ 452.22858 202.2
[M+K]+ 473.15792 196.1
[M+H-H2O]+ 417.19202 190.2
[M+HCOO]- 479.19296 185.5
[M+CH3COO]- 493.20861 242.6
[M+Na-2H]- 455.16943 191.1
[M]+ 434.19421 184.9
[M]- 434.19531 184.9
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.