CID 5280095

Schembl13330366

Structural Information

Molecular Formula
C41H51N5O9S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)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/C41H51N5O9S/c1-9-25-22-41(25,37(49)45-56(51,52)28-16-17-28)44-35(47)32-20-27(23-46(32)36(48)34(39(2,3)4)43-38(50)55-40(5,6)7)54-33-21-30(24-13-11-10-12-14-24)42-31-19-26(53-8)15-18-29(31)33/h9-15,18-19,21,25,27-28,32,34H,1,16-17,20,22-23H2,2-8H3,(H,43,50)(H,44,47)(H,45,49)/t25?,27-,32+,34-,41?/m1/s1
InChIKey
YMHQYWPVQDRYSQ-CIUUIACDSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

789.34076 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.34804 234.2
[M+Na]+ 812.32998 246.4
[M-H]- 788.33348 237.1
[M+NH4]+ 807.37458 239.2
[M+K]+ 828.30392 232.4
[M+H-H2O]+ 772.33802 248.5
[M+HCOO]- 834.33896 240.9
[M+CH3COO]- 848.35461 289.7
[M+Na-2H]- 810.31543 254.6
[M]+ 789.34021 260.6
[M]- 789.34131 260.6
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