CID 154699513

Ns00117276

Structural Information

Molecular Formula
C16H20ClN5O10S
SMILES
C1=CC(C(=CC1[N+](=O)[O-])[N+](=O)[O-])(SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)Cl
InChI
InChI=1S/C16H20ClN5O10S/c17-16(4-3-8(21(29)30)5-11(16)22(31)32)33-7-10(14(26)19-6-13(24)25)20-12(23)2-1-9(18)15(27)28/h3-5,8-10H,1-2,6-7,18H2,(H,19,26)(H,20,23)(H,24,25)(H,27,28)
InChIKey
BPDOULKXPOUAPX-UHFFFAOYSA-N
Compound name
2-amino-5-[[1-(carboxymethylamino)-3-(1-chloro-2,4-dinitrocyclohexa-2,5-dien-1-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.06195 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.06923 221.2
[M+Na]+ 532.05117 229.0
[M-H]- 508.05467 231.5
[M+NH4]+ 527.09577 228.8
[M+K]+ 548.02511 224.0
[M+H-H2O]+ 492.05921 206.1
[M+HCOO]- 554.06015 217.1
[M+CH3COO]- 568.07580 224.4
[M+Na-2H]- 530.03662 212.4
[M]+ 509.06140 207.7
[M]- 509.06250 207.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.