CID 5275322

(1-{4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-2-[1-(5-nitro-thiophene-2-sulfonylaminocarbonyl)-2-vinyl-cyclopropylcarbamoyl]-pyrrolidine-1-carbonyl}-2,2-dimethyl-propyl)-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C42H48N6O11S2
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(CC2C=C)C(=O)NS(=O)(=O)C3=CC=C(S3)[N+](=O)[O-])OC4=CC(=NC5=C4C=CC(=C5)OC)C6=CC=CC=C6)NC(=O)OC(C)(C)C
InChI
InChI=1S/C42H48N6O11S2/c1-9-25-22-42(25,38(51)46-61(55,56)34-18-17-33(60-34)48(53)54)45-36(49)31-20-27(23-47(31)37(50)35(40(2,3)4)44-39(52)59-41(5,6)7)58-32-21-29(24-13-11-10-12-14-24)43-30-19-26(57-8)15-16-28(30)32/h9-19,21,25,27,31,35H,1,20,22-23H2,2-8H3,(H,44,52)(H,45,49)(H,46,51)/t25?,27-,31+,35-,42-/m1/s1
InChIKey
RGQMNJNWPXMDHA-GOIVQZQMSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[(5-nitrothiophen-2-yl)sulfonylcarbamoyl]cyclopropyl]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

0
References

2
Patents

876.2822 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 877.28948 235.6
[M+Na]+ 899.27142 249.8
[M-H]- 875.27492 243.4
[M+NH4]+ 894.31602 244.1
[M+K]+ 915.24536 238.2
[M+H-H2O]+ 859.27946 217.5
[M+HCOO]- 921.28040 245.5
[M+CH3COO]- 935.29605 295.4
[M+Na-2H]- 897.25687 264.6
[M]+ 876.28165 286.2
[M]- 876.28275 286.2
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