CID 5277162

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

Structural Information

Molecular Formula
C38H47N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3CC3)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C38H47N5O9S/c1-22(2)32(40-36(47)52-37(3,4)5)34(45)43-21-25(19-30(43)33(44)41-38(16-17-38)35(46)42-53(48,49)26-13-14-26)51-31-20-28(23-10-8-7-9-11-23)39-29-18-24(50-6)12-15-27(29)31/h7-12,15,18,20,22,25-26,30,32H,13-14,16-17,19,21H2,1-6H3,(H,40,47)(H,41,44)(H,42,46)/t25-,30+,32+/m1/s1
InChIKey
WHGMXNZEWLOYGB-HFYAYSLXSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)cyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

749.30945 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 750.31673 240.6
[M+Na]+ 772.29867 237.1
[M-H]- 748.30217 249.2
[M+NH4]+ 767.34327 229.5
[M+K]+ 788.27261 237.1
[M+H-H2O]+ 732.30671 238.8
[M+HCOO]- 794.30765 244.5
[M+CH3COO]- 808.32330 283.4
[M+Na-2H]- 770.28412 250.1
[M]+ 749.30890 250.0
[M]- 749.31000 250.0
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.