CID 5288478

Ns00116318

Structural Information

Molecular Formula
C16H20N6O12S
SMILES
C1=C(C(C(=CC1[N+](=O)[O-])[N+](=O)[O-])SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)[N+](=O)[O-]
InChI
InChI=1S/C16H20N6O12S/c17-8(16(27)28)1-2-12(23)19-9(15(26)18-5-13(24)25)6-35-14-10(21(31)32)3-7(20(29)30)4-11(14)22(33)34/h3-4,7-9,14H,1-2,5-6,17H2,(H,18,26)(H,19,23)(H,24,25)(H,27,28)/t7?,8-,9-,14?/m0/s1
InChIKey
VQUXYLXGOSJDJJ-SBPVCVGVSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-(2,4,6-trinitrocyclohexa-2,5-dien-1-yl)sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

520.086 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.09328 233.1
[M+Na]+ 543.07522 237.8
[M-H]- 519.07872 244.1
[M+NH4]+ 538.11982 241.1
[M+K]+ 559.04916 235.0
[M+H-H2O]+ 503.08326 210.7
[M+HCOO]- 565.08420 226.8
[M+CH3COO]- 579.09985 222.4
[M+Na-2H]- 541.06067 223.5
[M]+ 520.08545 214.5
[M]- 520.08655 214.5
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.