CID 454948

Penicillin deriv. 11

Structural Information

Molecular Formula
C52H68N10O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=C(C=C2)N(C)C)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=C(C=C5)N(C)C)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C52H68N10O6S2/c1-51(2)43(59-49(69-51)41(57-39(63)29-33-15-11-9-12-16-33)45(65)55-31-35-19-23-37(24-20-35)61(5)6)47(67)53-27-28-54-48(68)44-52(3,4)70-50(60-44)42(58-40(64)30-34-17-13-10-14-18-34)46(66)56-32-36-21-25-38(26-22-36)62(7)8/h9-26,41-44,49-50,59-60H,27-32H2,1-8H3,(H,53,67)(H,54,68)(H,55,65)(H,56,66)(H,57,63)(H,58,64)/t41-,42-,43+,44+,49-,50-/m1/s1
InChIKey
PCAHLYVLNWSQMR-GLLSFVIGSA-N
Compound name
(2R,4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-N-[2-[[(2R,4S)-2-[(1R)-2-[[4-(dimethylamino)phenyl]methylamino]-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

1
References

0
Patents

992.4765 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.48378 305.1
[M+Na]+ 1015.4657 314.5
[M-H]- 991.46922 312.1
[M+NH4]+ 1010.5103 312.0
[M+K]+ 1031.4397 308.0
[M+H-H2O]+ 975.47376 282.8
[M+HCOO]- 1037.4747 311.4
[M+CH3COO]- 1051.4904 313.0
[M+Na-2H]- 1013.4512 336.5
[M]+ 992.47595 361.4
[M]- 992.47705 361.4
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.