CID 16075995

Carbamic acid, [(1s)-1-[[(2r,4r)-2-[[[(1s,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(7-fluoro-4-quinolinyl)oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C34H44FN5O8S
SMILES
CC(C)(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)F)NC(=O)OC(C)(C)C
InChI
InChI=1S/C34H44FN5O8S/c1-8-19-17-34(19,30(43)39-49(45,46)22-10-11-22)38-28(41)25-16-21(47-26-13-14-36-24-15-20(35)9-12-23(24)26)18-40(25)29(42)27(32(2,3)4)37-31(44)48-33(5,6)7/h8-9,12-15,19,21-22,25,27H,1,10-11,16-18H2,2-7H3,(H,37,44)(H,38,41)(H,39,43)/t19-,21-,25-,27-,34+/m1/s1
InChIKey
KGXWRHWFXVDKLZ-WSFPAUAJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2R,4R)-2-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-(7-fluoroquinolin-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

0
Patents

701.2895 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.29678 236.4
[M+Na]+ 724.27872 234.7
[M-H]- 700.28222 241.9
[M+NH4]+ 719.32332 227.6
[M+K]+ 740.25266 232.4
[M+H-H2O]+ 684.28676 234.6
[M+HCOO]- 746.28770 238.5
[M+CH3COO]- 760.30335 276.3
[M+Na-2H]- 722.26417 236.2
[M]+ 701.28895 244.4
[M]- 701.29005 244.4
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

No patent data available for this compound.