CID 454662

Penicillin g & clavulanic acid

Structural Information

Molecular Formula
C38H54N8O6S2
SMILES
CCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)NCCNC(=O)[C@H]2C(S[C@@H](N2)[C@@H](C(=O)NCC)NC(=O)CC3=CC=CC=C3)(C)C)NC(=O)CC4=CC=CC=C4
InChI
InChI=1S/C38H54N8O6S2/c1-7-39-31(49)27(43-25(47)21-23-15-11-9-12-16-23)35-45-29(37(3,4)53-35)33(51)41-19-20-42-34(52)30-38(5,6)54-36(46-30)28(32(50)40-8-2)44-26(48)22-24-17-13-10-14-18-24/h9-18,27-30,35-36,45-46H,7-8,19-22H2,1-6H3,(H,39,49)(H,40,50)(H,41,51)(H,42,52)(H,43,47)(H,44,48)/t27-,28-,29+,30+,35-,36-/m1/s1
InChIKey
YPQFZEWXZJFGOG-HTCODBRUSA-N
Compound name
(2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

1
Patents

782.3608 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 783.36808 260.0
[M+Na]+ 805.35002 267.6
[M-H]- 781.35352 263.1
[M+NH4]+ 800.39462 265.2
[M+K]+ 821.32396 263.2
[M+H-H2O]+ 765.35806 240.3
[M+HCOO]- 827.35900 265.8
[M+CH3COO]- 841.37465 297.4
[M+Na-2H]- 803.33547 285.6
[M]+ 782.36025 303.0
[M]- 782.36135 303.0
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.