CID 25246409

Chebi:195595

Structural Information

Molecular Formula
C18H24N4O7S
SMILES
C1=CC=C(C=C1)C/C(=N/O)/SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C18H24N4O7S/c19-12(18(27)28)6-7-14(23)21-13(17(26)20-9-16(24)25)10-30-15(22-29)8-11-4-2-1-3-5-11/h1-5,12-13,29H,6-10,19H2,(H,20,26)(H,21,23)(H,24,25)(H,27,28)/b22-15-/t12-,13-/m0/s1
InChIKey
DMZSTCRTOPLDAY-XUJJJAFJSA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[(Z)-C-benzyl-N-hydroxycarbonimidoyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

440.13657 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.14385 200.5
[M+Na]+ 463.12579 197.4
[M-H]- 439.12929 198.4
[M+NH4]+ 458.17039 205.4
[M+K]+ 479.09973 196.3
[M+H-H2O]+ 423.13383 191.0
[M+HCOO]- 485.13477 212.0
[M+CH3COO]- 499.15042 232.8
[M+Na-2H]- 461.11124 195.2
[M]+ 440.13602 199.3
[M]- 440.13712 199.3
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.