CID 455074

Chembl102771

Structural Information

Molecular Formula
C34H40N6O6S2
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)NCCNC(=O)[C@H]4C(S[C@H]5N4C(=O)[C@H]5NC(=O)CC6=CC=CC=C6)(C)C)C
InChI
InChI=1S/C34H40N6O6S2/c1-33(2)25(39-29(45)23(31(39)47-33)37-21(41)17-19-11-7-5-8-12-19)27(43)35-15-16-36-28(44)26-34(3,4)48-32-24(30(46)40(26)32)38-22(42)18-20-13-9-6-10-14-20/h5-14,23-26,31-32H,15-18H2,1-4H3,(H,35,43)(H,36,44)(H,37,41)(H,38,42)/t23-,24-,25+,26+,31-,32-/m1/s1
InChIKey
URKNBPUJRVWCTQ-QTDZXXNUSA-N
Compound name
(2S,5R,6R)-N-[2-[[(2S,5R,6R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carbonyl]amino]ethyl]-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

692.24506 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.25234 258.4
[M+Na]+ 715.23428 249.0
[M-H]- 691.23778 262.8
[M+NH4]+ 710.27888 248.5
[M+K]+ 731.20822 253.6
[M+H-H2O]+ 675.24232 238.8
[M+HCOO]- 737.24326 256.7
[M+CH3COO]- 751.25891 283.0
[M+Na-2H]- 713.21973 251.6
[M]+ 692.24451 275.3
[M]- 692.24561 275.3
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.