CID 454966

Penicillin deriv. 33

Structural Information

Molecular Formula
C44H56N10O8S2
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)C3=C(ON=C3C4=CC=CC=C4)C)(C)C)NC(=O)C5=C(ON=C5C6=CC=CC=C6)C
InChI
InChI=1S/C44H56N10O8S2/c1-9-45-37(57)31(49-35(55)27-23(3)61-53-29(27)25-17-13-11-14-18-25)41-51-33(43(5,6)63-41)39(59)47-21-22-48-40(60)34-44(7,8)64-42(52-34)32(38(58)46-10-2)50-36(56)28-24(4)62-54-30(28)26-19-15-12-16-20-26/h11-20,31-34,41-42,51-52H,9-10,21-22H2,1-8H3,(H,45,57)(H,46,58)(H,47,59)(H,48,60)(H,49,55)(H,50,56)/t31-,32-,33+,34+,41-,42-/m1/s1
InChIKey
HKLUQPHPQBDWEO-SZODPJFOSA-N
Compound name
N-[(1R)-2-(ethylamino)-1-[(2R,4S)-4-[2-[[(2R,4S)-2-[(1R)-2-(ethylamino)-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-oxoethyl]-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

916.3724 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.37968 280.2
[M+Na]+ 939.36162 289.0
[M-H]- 915.36512 284.9
[M+NH4]+ 934.40622 286.4
[M+K]+ 955.33556 289.1
[M+H-H2O]+ 899.36966 263.4
[M+HCOO]- 961.37060 286.2
[M+CH3COO]- 975.38625 288.4
[M+Na-2H]- 937.34707 298.0
[M]+ 916.37185 326.5
[M]- 916.37295 326.5
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.