CID 454951

Penicillin deriv. 14

Structural Information

Molecular Formula
C46H56N10O6S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=N2)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@@H](N4)[C@@H](C(=O)NCC5=CC=CC=N5)NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C46H56N10O6S2/c1-45(2)37(55-43(63-45)35(39(59)51-27-31-19-11-13-21-47-31)53-33(57)25-29-15-7-5-8-16-29)41(61)49-23-24-50-42(62)38-46(3,4)64-44(56-38)36(40(60)52-28-32-20-12-14-22-48-32)54-34(58)26-30-17-9-6-10-18-30/h5-22,35-38,43-44,55-56H,23-28H2,1-4H3,(H,49,61)(H,50,62)(H,51,59)(H,52,60)(H,53,57)(H,54,58)/t35-,36-,37+,38+,43-,44-/m1/s1
InChIKey
ISGIGDDPEZVQPE-ZDHSOWNUSA-N
Compound name
(2R,4S)-N-[2-[[(2R,4S)-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazolidine-4-carbonyl]amino]ethyl]-5,5-dimethyl-2-[(1R)-2-oxo-1-[(2-phenylacetyl)amino]-2-(pyridin-2-ylmethylamino)ethyl]-1,3-thiazolidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

908.38257 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 909.38985 273.5
[M+Na]+ 931.37179 282.7
[M-H]- 907.37529 275.4
[M+NH4]+ 926.41639 278.6
[M+K]+ 947.34573 274.8
[M+H-H2O]+ 891.37983 250.8
[M+HCOO]- 953.38077 278.8
[M+CH3COO]- 967.39642 281.3
[M+Na-2H]- 929.35724 294.6
[M]+ 908.38202 321.4
[M]- 908.38312 321.4
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.