CID 463385

Methyl (2r)-{(2r,4s)-4-[({2-[({(5r,6r)-3,3-dimethyl-7-oxo-6-[(phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]hept-2-yl}carbonyl)amino]ethyl}amino)carbonyl]-5,5-dimethyl-1,3-thiazolidin-2-yl}[(phenylacetyl)amino]acetate

Structural Information

Molecular Formula
C35H44N6O7S2
SMILES
CC1([C@@H](N[C@H](S1)[C@@H](C(=O)OC)NC(=O)CC2=CC=CC=C2)C(=O)NCCNC(=O)C3C(S[C@H]4N3C(=O)[C@H]4NC(=O)CC5=CC=CC=C5)(C)C)C
InChI
InChI=1S/C35H44N6O7S2/c1-34(2)26(40-30(49-34)24(33(47)48-5)38-22(42)18-20-12-8-6-9-13-20)28(44)36-16-17-37-29(45)27-35(3,4)50-32-25(31(46)41(27)32)39-23(43)19-21-14-10-7-11-15-21/h6-15,24-27,30,32,40H,16-19H2,1-5H3,(H,36,44)(H,37,45)(H,38,42)(H,39,43)/t24-,25+,26-,27?,30+,32+/m0/s1
InChIKey
NWLYQCATYRWKNH-GJNHBOETSA-N
Compound name
methyl (2R)-2-[(2R,4S)-4-[2-[[(5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]ethylcarbamoyl]-5,5-dimethyl-1,3-thiazolidin-2-yl]-2-[(2-phenylacetyl)amino]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

724.2713 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 725.27858 265.8
[M+Na]+ 747.26052 256.6
[M-H]- 723.26402 269.7
[M+NH4]+ 742.30512 259.1
[M+K]+ 763.23446 259.2
[M+H-H2O]+ 707.26856 252.6
[M+HCOO]- 769.26950 264.1
[M+CH3COO]- 783.28515 285.0
[M+Na-2H]- 745.24597 267.4
[M]+ 724.27075 275.4
[M]- 724.27185 275.4
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.