CID 53247390

Dbpr-110

Structural Information

Molecular Formula
C50H48N6O4S2
SMILES
C1C[C@H](N(C1)C(=O)[C@@H](C2=CC=CC=C2)NC(=O)C3CC3)C4=NC=C(S4)C5=CC=C(C=C5)C6=CC=C(C=C6)C7=CN=C(S7)[C@@H]8CCCN8C(=O)[C@@H](C9=CC=CC=C9)NC(=O)C1CC1
InChI
InChI=1S/C50H48N6O4S2/c57-45(37-23-24-37)53-43(35-9-3-1-4-10-35)49(59)55-27-7-13-39(55)47-51-29-41(61-47)33-19-15-31(16-20-33)32-17-21-34(22-18-32)42-30-52-48(62-42)40-14-8-28-56(40)50(60)44(36-11-5-2-6-12-36)54-46(58)38-25-26-38/h1-6,9-12,15-22,29-30,37-40,43-44H,7-8,13-14,23-28H2,(H,53,57)(H,54,58)/t39-,40-,43+,44+/m0/s1
InChIKey
FZCLQOXUWMCXCV-XCIZVNRNSA-N
Compound name
N-[(1R)-2-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2R)-2-(cyclopropanecarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]cyclopropanecarboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

13
Patents

860.3179 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.32518 217.2
[M+Na]+ 883.30712 215.0
[M-H]- 859.31062 235.5
[M+NH4]+ 878.35172 204.8
[M+K]+ 899.28106 213.5
[M+H-H2O]+ 843.31516 218.8
[M+HCOO]- 905.31610 223.5
[M+CH3COO]- 919.33175 218.7
[M+Na-2H]- 881.29257 208.5
[M]+ 860.31735 220.6
[M]- 860.31845 220.6
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

patents stripe