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

literature stripe

Patent stripe

patents stripe