CID 90657181

Chebi:136061

Structural Information

Molecular Formula
C15H26N4O7S2
SMILES
CSCCC/C(=N\O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C15H26N4O7S2/c1-27-6-2-3-12(19-26)28-8-10(14(23)17-7-13(21)22)18-11(20)5-4-9(16)15(24)25/h9-10,26H,2-8,16H2,1H3,(H,17,23)(H,18,20)(H,21,22)(H,24,25)/b19-12+/t9-,10-/m0/s1
InChIKey
MZIFZNVMGWJZJS-VLYKUNOGSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(E)-N-hydroxy-C-(3-methylsulfanylpropyl)carbonimidoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

438.1243 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.13158 197.0
[M+Na]+ 461.11352 192.8
[M-H]- 437.11702 190.4
[M+NH4]+ 456.15812 214.0
[M+K]+ 477.08746 190.1
[M+H-H2O]+ 421.12156 187.6
[M+HCOO]- 483.12250 202.3
[M+CH3COO]- 497.13815 231.5
[M+Na-2H]- 459.09897 190.3
[M]+ 438.12375 197.1
[M]- 438.12485 197.1
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.