CID 5277207

L-prolinamide, n-(2-methoxy-1,2-dioxoethyl)-3-methyl-l-valyl-n-[1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]-4-[(7-methoxy-2-phenyl-4-quinolinyl)oxy]-, (4r)-

Structural Information

Molecular Formula
C39H45N5O10S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)C(=O)OC
InChI
InChI=1S/C39H45N5O10S/c1-7-23-20-39(23,37(49)43-55(50,51)26-14-15-26)42-33(45)30-18-25(21-44(30)35(47)32(38(2,3)4)41-34(46)36(48)53-6)54-31-19-28(22-11-9-8-10-12-22)40-29-17-24(52-5)13-16-27(29)31/h7-13,16-17,19,23,25-26,30,32H,1,14-15,18,20-21H2,2-6H3,(H,41,46)(H,42,45)(H,43,49)/t23-,25-,30+,32-,39-/m1/s1
InChIKey
DBTQMQSWBTWCMJ-UUOLFNJTSA-N
Compound name
methyl 2-[[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

775.2887 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 776.29598 231.1
[M+Na]+ 798.27792 242.3
[M-H]- 774.28142 234.1
[M+NH4]+ 793.32252 235.9
[M+K]+ 814.25186 229.2
[M+H-H2O]+ 758.28596 210.4
[M+HCOO]- 820.28690 237.6
[M+CH3COO]- 834.30255 287.3
[M+Na-2H]- 796.26337 251.8
[M]+ 775.28815 258.1
[M]- 775.28925 258.1
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.