CID 71978

Piridicillin sodium

Structural Information

Molecular Formula
C32H35N5O11S2
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)C4=CC=C(NC4=O)C5=CC=C(C=C5)S(=O)(=O)N(CCO)CCO)C(=O)O)C
InChI
InChI=1S/C32H35N5O11S2/c1-32(2)25(31(45)46)37-29(44)24(30(37)49-32)35-28(43)23(18-3-7-19(40)8-4-18)34-27(42)21-11-12-22(33-26(21)41)17-5-9-20(10-6-17)50(47,48)36(13-15-38)14-16-39/h3-12,23-25,30,38-40H,13-16H2,1-2H3,(H,33,41)(H,34,42)(H,35,43)(H,45,46)/t23-,24-,25+,30-/m1/s1
InChIKey
NAALWFYYHHJEFQ-ZASNTINBSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-[[6-[4-[bis(2-hydroxyethyl)sulfamoyl]phenyl]-2-oxo-1H-pyridine-3-carbonyl]amino]-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

24526
Patents

729.1774 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.18468 247.7
[M+Na]+ 752.16662 256.2
[M-H]- 728.17012 248.7
[M+NH4]+ 747.21122 251.8
[M+K]+ 768.14056 245.8
[M+H-H2O]+ 712.17466 230.0
[M+HCOO]- 774.17560 253.0
[M+CH3COO]- 788.19125 281.0
[M+Na-2H]- 750.15207 266.0
[M]+ 729.17685 279.3
[M]- 729.17795 279.3
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

patents stripe