CID 16076941

Schembl12055091

Structural Information

Molecular Formula
C34H45N5O9S
SMILES
CC(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@]2(C[C@H]2C=C)C(=O)NS(=O)(=O)C3CC3)OC4=C5C=CC(=CC5=NC=C4)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H45N5O9S/c1-8-20-17-34(20,31(42)38-49(44,45)23-10-11-23)37-29(40)26-16-22(47-27-13-14-35-25-15-21(46-7)9-12-24(25)27)18-39(26)30(41)28(19(2)3)36-32(43)48-33(4,5)6/h8-9,12-15,19-20,22-23,26,28H,1,10-11,16-18H2,2-7H3,(H,36,43)(H,37,40)(H,38,42)/t20-,22-,26+,28+,34-/m1/s1
InChIKey
FIMYWUYECRRTJR-MOOYZURFSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-methoxyquinolin-4-yl)oxypyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

699.2938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.30108 238.1
[M+Na]+ 722.28302 235.6
[M-H]- 698.28652 244.6
[M+NH4]+ 717.32762 229.0
[M+K]+ 738.25696 234.0
[M+H-H2O]+ 682.29106 236.8
[M+HCOO]- 744.29200 241.5
[M+CH3COO]- 758.30765 277.1
[M+Na-2H]- 720.26847 236.3
[M]+ 699.29325 248.1
[M]- 699.29435 248.1
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