CID 172407950

Didehydrodemethylaltemicidin

Structural Information

Molecular Formula
C12H16N4O7S
SMILES
C1[C@@H]2[C@@H](C=NC=C2C(=O)N)[C@@]([C@H]1O)(C(=O)O)NC(=O)CS(=O)(=O)N
InChI
InChI=1S/C12H16N4O7S/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/h2-3,5,7-8,17H,1,4H2,(H2,13,19)(H,16,18)(H,20,21)(H2,14,22,23)/t5-,7+,8-,12+/m0/s1
InChIKey
FYYVDELGYUOOSH-HIFLKKFUSA-N
Compound name
(4aR,6S,7R,7aR)-4-carbamoyl-6-hydroxy-7-[(2-sulfamoylacetyl)amino]-4a,5,6,7a-tetrahydrocyclopenta[c]pyridine-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.07397 Da
Monoisotopic Mass

-3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08125 172.2
[M+Na]+ 383.06319 176.5
[M-H]- 359.06669 171.1
[M+NH4]+ 378.10779 185.0
[M+K]+ 399.03713 174.8
[M+H-H2O]+ 343.07123 167.7
[M+HCOO]- 405.07217 182.9
[M+CH3COO]- 419.08782 212.7
[M+Na-2H]- 381.04864 174.2
[M]+ 360.07342 170.7
[M]- 360.07452 170.7
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.