CID 463390

Penicillin c2-sym dimer

Structural Information

Molecular Formula
C39H54N6O8S2
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)OCCOC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC)N(C)C(=O)CC3=CC=CC=C3)(C)C)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C39H54N6O8S2/c1-8-40-32(48)28(42-26(46)22-24-16-12-10-13-17-24)34-43-30(38(3,4)54-34)36(50)52-20-21-53-37(51)31-39(5,6)55-35(44-31)29(33(49)41-9-2)45(7)27(47)23-25-18-14-11-15-19-25/h10-19,28-31,34-35,43-44H,8-9,20-23H2,1-7H3,(H,40,48)(H,41,49)(H,42,46)/t28-,29-,30+,31+,34-,35-/m1/s1
InChIKey
DGPPCHZUXPMJDS-MJXXVRMJSA-N
Compound name
2-[(2R,4S)-2-[(1R)-2-(ethylamino)-1-[methyl-(2-phenylacetyl)amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]oxyethyl (2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

798.3445 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.35178 251.3
[M+Na]+ 821.33372 259.3
[M-H]- 797.33722 255.8
[M+NH4]+ 816.37832 256.7
[M+K]+ 837.30766 251.3
[M+H-H2O]+ 781.34176 232.0
[M+HCOO]- 843.34270 257.6
[M+CH3COO]- 857.35835 296.0
[M+Na-2H]- 819.31917 274.9
[M]+ 798.34395 292.7
[M]- 798.34505 292.7
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.