CID 461649

Penicillin g, et(nh)2 piperid deriv.

Structural Information

Molecular Formula
C48H65N9O6S2
SMILES
CC1([C@@H](N[C@H](S1)C(C(=O)NCCN2CCCCC2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)C(C(=O)NCC5=CC=CC=C5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C48H65N9O6S2/c1-47(2)39(55-45(64-47)37(53-35(58)29-32-17-9-5-10-18-32)41(60)51-25-28-57-26-15-8-16-27-57)43(62)49-23-24-50-44(63)40-48(3,4)65-46(56-40)38(42(61)52-31-34-21-13-7-14-22-34)54-36(59)30-33-19-11-6-12-20-33/h5-7,9-14,17-22,37-40,45-46,55-56H,8,15-16,23-31H2,1-4H3,(H,49,62)(H,50,63)(H,51,60)(H,52,61)(H,53,58)(H,54,59)/t37?,38?,39-,40-,45+,46+/m0/s1
InChIKey
UDXXHZWSADNYRO-BUXHFJPRSA-N
Compound name
(2R,4S)-N-[2-[[(2R,4S)-2-[2-(benzylamino)-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[2-oxo-1-[(2-phenylacetyl)amino]-2-(2-piperidin-1-ylethylamino)ethyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

927.44995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 928.45723 281.4
[M+Na]+ 950.43917 289.3
[M-H]- 926.44267 283.8
[M+NH4]+ 945.48377 286.3
[M+K]+ 966.41311 283.7
[M+H-H2O]+ 910.44721 258.7
[M+HCOO]- 972.44815 286.3
[M+CH3COO]- 986.46380 288.6
[M+Na-2H]- 948.42462 305.3
[M]+ 927.44940 326.2
[M]- 927.45050 326.2
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.