CID 5277276

Schembl8356432

Structural Information

Molecular Formula
C42H53N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2)C(=O)NS(=O)(=O)C3(CC3)CC=C)OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H53N5O9S/c1-9-17-41(18-19-41)57(52,53)46-37(50)42(20-21-42)45-35(48)32-23-28(25-47(32)36(49)34(39(2,3)4)44-38(51)56-40(5,6)7)55-33-24-30(26-13-11-10-12-14-26)43-31-22-27(54-8)15-16-29(31)33/h9-16,22,24,28,32,34H,1,17-21,23,25H2,2-8H3,(H,44,51)(H,45,48)(H,46,50)/t28-,32+,34-/m1/s1
InChIKey
MVNVPGHARHDWMC-FXPIJTFKSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(7-methoxy-2-phenylquinolin-4-yl)oxy-2-[[1-[(1-prop-2-enylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

803.3564 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 804.36368 232.7
[M+Na]+ 826.34562 245.1
[M-H]- 802.34912 235.8
[M+NH4]+ 821.39022 237.7
[M+K]+ 842.31956 230.0
[M+H-H2O]+ 786.35366 250.9
[M+HCOO]- 848.35460 239.4
[M+CH3COO]- 862.37025 290.0
[M+Na-2H]- 824.33107 253.3
[M]+ 803.35585 258.9
[M]- 803.35695 258.9
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