CID 454669

Penicillin, et(men)2 dimer

Structural Information

Molecular Formula
C50H62N8O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C)CCN(C)C(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C50H62N8O6S2/c1-49(2)41(55-45(65-49)39(43(61)51-31-35-23-15-9-16-24-35)53-37(59)29-33-19-11-7-12-20-33)47(63)57(5)27-28-58(6)48(64)42-50(3,4)66-46(56-42)40(44(62)52-32-36-25-17-10-18-26-36)54-38(60)30-34-21-13-8-14-22-34/h7-26,39-42,45-46,55-56H,27-32H2,1-6H3,(H,51,61)(H,52,62)(H,53,59)(H,54,60)/t39-,40-,41+,42+,45-,46-/m1/s1
InChIKey
TWVOISAAVMGOFC-OTGRYSAASA-N
Compound name
(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]-methylamino]ethyl]-N,5,5-trimethyl-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

934.4234 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 935.43068 285.2
[M+Na]+ 957.41262 295.4
[M-H]- 933.41612 292.5
[M+NH4]+ 952.45722 292.3
[M+K]+ 973.38656 287.3
[M+H-H2O]+ 917.42066 263.0
[M+HCOO]- 979.42160 292.3
[M+CH3COO]- 993.43725 294.4
[M+Na-2H]- 955.39807 313.1
[M]+ 934.42285 340.3
[M]- 934.42395 340.3
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.