CID 454978

Penicillin deriv. 45

Structural Information

Molecular Formula
C48H54N8O10S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC(=O)O)NC(=O)C2=CC=CC=C2C3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC(=O)O)NC(=O)C5=CC=CC=C5C6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C48H54N8O10S2/c1-47(2)37(55-45(67-47)35(41(63)51-25-33(57)58)53-39(61)31-21-13-11-19-29(31)27-15-7-5-8-16-27)43(65)49-23-24-50-44(66)38-48(3,4)68-46(56-38)36(42(64)52-26-34(59)60)54-40(62)32-22-14-12-20-30(32)28-17-9-6-10-18-28/h5-22,35-38,45-46,55-56H,23-26H2,1-4H3,(H,49,65)(H,50,66)(H,51,63)(H,52,64)(H,53,61)(H,54,62)(H,57,58)(H,59,60)/t35-,36-,37+,38+,45-,46-/m1/s1
InChIKey
JQBRNXDUXTYTKY-PEPUJIJLSA-N
Compound name
2-[[(2R)-2-[(2R,4S)-4-[2-[[(2R,4S)-2-[(1R)-2-(carboxymethylamino)-2-oxo-1-[(2-phenylbenzoyl)amino]ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylbenzoyl)amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

966.34045 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.34773 288.7
[M+Na]+ 989.32967 296.8
[M-H]- 965.33317 295.5
[M+NH4]+ 984.37427 294.8
[M+K]+ 1005.3036 290.9
[M+H-H2O]+ 949.33771 266.2
[M+HCOO]- 1011.3387 294.7
[M+CH3COO]- 1025.3543 296.7
[M+Na-2H]- 987.31512 316.1
[M]+ 966.33990 337.8
[M]- 966.34100 337.8
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

No patent data available for this compound.