CID 172407952

Demethylaltemicidin

Structural Information

Molecular Formula
C12H18N4O7S
SMILES
C1[C@@H]2[C@@H](CNC=C2C(=O)N)[C@@]([C@H]1O)(C(=O)O)NC(=O)CS(=O)(=O)N
InChI
InChI=1S/C12H18N4O7S/c13-10(19)6-2-15-3-7-5(6)1-8(17)12(7,11(20)21)16-9(18)4-24(14,22)23/h2,5,7-8,15,17H,1,3-4H2,(H2,13,19)(H,16,18)(H,20,21)(H2,14,22,23)/t5-,7+,8-,12+/m0/s1
InChIKey
KYLQAPDOAYFBOX-HIFLKKFUSA-N
Compound name
(4aR,6S,7R,7aS)-4-carbamoyl-6-hydroxy-7-[(2-sulfamoylacetyl)amino]-1,2,4a,5,6,7a-hexahydrocyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

362.08963 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.096906 172.5
[M+Na]+ 385.078848 175.4
[M-H]- 361.082354 169.5
[M+NH4]+ 380.123453 184.4
[M+K]+ 401.052788 173.3
[M+H-H2O]+ 345.086890 168.5
[M+HCOO]- 407.087831 180.3
[M+CH3COO]- 421.103481 211.3
[M+Na-2H]- 383.064296 173.4
[M]+ 362.08908142 167.9
[M]- 362.09017858 167.9
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.