CID 3009986

3-[[(2s)-2-acetamidopropanoyl]-[(2-nitrophenyl)sulfanylamino]amino]-n,n-dimethyl-propanamide

Structural Information

Molecular Formula
C16H23N5O5S
SMILES
C[C@@H](C(=O)N(CCC(=O)N(C)C)NSC1=CC=CC=C1[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C16H23N5O5S/c1-11(17-12(2)22)16(24)20(10-9-15(23)19(3)4)18-27-14-8-6-5-7-13(14)21(25)26/h5-8,11,18H,9-10H2,1-4H3,(H,17,22)/t11-/m0/s1
InChIKey
YIUXBHLBZDJWHH-NSHDSACASA-N
Compound name
3-[[(2S)-2-acetamidopropanoyl]-[(2-nitrophenyl)sulfanylamino]amino]-N,N-dimethylpropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

397.142 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.14928 189.9
[M+Na]+ 420.13122 189.1
[M-H]- 396.13472 194.5
[M+NH4]+ 415.17582 199.4
[M+K]+ 436.10516 185.6
[M+H-H2O]+ 380.13926 184.6
[M+HCOO]- 442.14020 209.2
[M+CH3COO]- 456.15585 229.0
[M+Na-2H]- 418.11667 189.7
[M]+ 397.14145 191.1
[M]- 397.14255 191.1
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.