CID 49776758

Schembl12413082

Structural Information

Molecular Formula
C39H48ClN7O6
SMILES
CCC[C@@H](C(=O)C(=O)NC1CC1)NC(=O)[C@@H]2C[C@]3(CC(=NO3)C4=CC(=CC=C4)Cl)CN2C(=O)[C@H](C(C)(C)C)NC(=O)C(C)CN5C=NC6=CC=CC=C65
InChI
InChI=1S/C39H48ClN7O6/c1-6-10-28(32(48)36(51)42-26-15-16-26)43-35(50)31-19-39(18-29(45-53-39)24-11-9-12-25(40)17-24)21-47(31)37(52)33(38(3,4)5)44-34(49)23(2)20-46-22-41-27-13-7-8-14-30(27)46/h7-9,11-14,17,22-23,26,28,31,33H,6,10,15-16,18-21H2,1-5H3,(H,42,51)(H,43,50)(H,44,49)/t23?,28-,31-,33+,39+/m0/s1
InChIKey
GFJVVTPJXSCDOT-PYNQLDFISA-N
Compound name
(5S,8S)-7-[(2S)-2-[[3-(benzimidazol-1-yl)-2-methylpropanoyl]amino]-3,3-dimethylbutanoyl]-3-(3-chlorophenyl)-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

745.33545 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 746.34273 254.7
[M+Na]+ 768.32467 253.1
[M-H]- 744.32817 265.9
[M+NH4]+ 763.36927 248.4
[M+K]+ 784.29861 251.3
[M+H-H2O]+ 728.33271 250.0
[M+HCOO]- 790.33365 258.5
[M+CH3COO]- 804.34930 286.8
[M+Na-2H]- 766.31012 236.4
[M]+ 745.33490 262.4
[M]- 745.33600 262.4
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

patents stripe