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]+ 363.09691 172.5
[M+Na]+ 385.07885 175.4
[M-H]- 361.08235 169.5
[M+NH4]+ 380.12345 184.4
[M+K]+ 401.05279 173.3
[M+H-H2O]+ 345.08689 168.5
[M+HCOO]- 407.08783 180.3
[M+CH3COO]- 421.10348 211.3
[M+Na-2H]- 383.06430 173.4
[M]+ 362.08908 167.9
[M]- 362.09018 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.