CID 454940

Penicillin et(nh)2 sym dimer

Structural Information

Molecular Formula
C36H48N6O8S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)C(=O)NCCNC(=O)[C@H]3C(S[C@@H](N3)[C@@H](C(=O)OC)NC(=O)CC4=CC=CC=C4)(C)C)C
InChI
InChI=1S/C36H48N6O8S2/c1-35(2)27(41-31(51-35)25(33(47)49-5)39-23(43)19-21-13-9-7-10-14-21)29(45)37-17-18-38-30(46)28-36(3,4)52-32(42-28)26(34(48)50-6)40-24(44)20-22-15-11-8-12-16-22/h7-16,25-28,31-32,41-42H,17-20H2,1-6H3,(H,37,45)(H,38,46)(H,39,43)(H,40,44)/t25-,26-,27-,28-,31+,32+/m0/s1
InChIKey
CMJNUODSZAGDEG-WBASAELKSA-N
Compound name
methyl (2R)-2-[(2R,4S)-4-[2-[[(2R,4S)-2-[(1R)-2-methoxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

756.2975 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.30478 244.6
[M+Na]+ 779.28672 252.5
[M-H]- 755.29022 248.1
[M+NH4]+ 774.33132 249.7
[M+K]+ 795.26066 245.8
[M+H-H2O]+ 739.29476 225.5
[M+HCOO]- 801.29570 250.7
[M+CH3COO]- 815.31135 286.3
[M+Na-2H]- 777.27217 266.9
[M]+ 756.29695 283.5
[M]- 756.29805 283.5
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