CID 171666217

Chebi:231533

Structural Information

Molecular Formula
C17H22N6O11S
SMILES
C1=C(C=C(C(=C1NO)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H22N6O11S/c18-10(17(28)29)1-2-14(24)20-12(16(27)19-5-15(25)26)7-35-6-9-11(21-30)3-8(22(31)32)4-13(9)23(33)34/h3-4,10,12,21,30H,1-2,5-7,18H2,(H,19,27)(H,20,24)(H,25,26)(H,28,29)/t10-,12-/m0/s1
InChIKey
LEOHWHVQWZWNQO-JQWIXIFHSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[[2-(hydroxyamino)-4,6-dinitrophenyl]methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.10675 Da
Monoisotopic Mass

-3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.11403 231.5
[M+Na]+ 541.09597 238.0
[M-H]- 517.09947 242.2
[M+NH4]+ 536.14057 235.6
[M+K]+ 557.06991 231.7
[M+H-H2O]+ 501.10401 213.7
[M+HCOO]- 563.10495 223.6
[M+CH3COO]- 577.12060 230.7
[M+Na-2H]- 539.08142 258.4
[M]+ 518.10620 212.6
[M]- 518.10730 212.6
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.