CID 5275336

[1-(4-(7-methoxy-2-phenyl-quinolin-4-yloxy)-2-{1-[5-(2-methyl-5-trifluoromethyl-2h-pyrazol-3-yl)-thiophene-2-sulfonylaminocarbonyl]-2-vinyl-cyclopropylcarbamoyl}-pyrrolidine-1-carbonyl)-2,2-dimethyl-propyl]-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C47H52F3N7O9S2
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)C4=CC(=NN4C)C(F)(F)F)OC5=CC(=NC6=C5C=CC(=C6)OC)C7=CC=CC=C7)NC(=O)OC(C)(C)C
InChI
InChI=1S/C47H52F3N7O9S2/c1-10-27-24-46(27,42(60)55-68(62,63)38-19-18-36(67-38)33-23-37(47(48,49)50)54-56(33)8)53-40(58)34-21-29(25-57(34)41(59)39(44(2,3)4)52-43(61)66-45(5,6)7)65-35-22-31(26-14-12-11-13-15-26)51-32-20-28(64-9)16-17-30(32)35/h10-20,22-23,27,29,34,39H,1,21,24-25H2,2-9H3,(H,52,61)(H,53,58)(H,55,60)/t27?,29-,34+,39-,46-/m1/s1
InChIKey
ABFNZPAWAZNXTN-CQCRDPLRSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R)-2-ethenyl-1-[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-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

979.322 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 980.32928 258.6
[M+Na]+ 1002.3112 275.2
[M-H]- 978.31472 263.8
[M+NH4]+ 997.35582 265.8
[M+K]+ 1018.2852 260.4
[M+H-H2O]+ 962.31926 237.6
[M+HCOO]- 1024.3202 266.7
[M+CH3COO]- 1038.3359 269.5
[M+Na-2H]- 1000.2967 271.0
[M]+ 979.32145 297.3
[M]- 979.32255 297.3
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