CID 16076901

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[(7-methoxy-1,2-benzisoxazol-3-yl)oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C33H45N5O10S
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=NOC5=C4C=CC=C5OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C33H45N5O10S/c1-9-18-16-33(18,29(41)37-49(43,44)20-13-14-20)35-26(39)22-15-19(46-27-21-11-10-12-23(45-8)24(21)48-36-27)17-38(22)28(40)25(31(2,3)4)34-30(42)47-32(5,6)7/h9-12,18-20,22,25H,1,13-17H2,2-8H3,(H,34,42)(H,35,39)(H,37,41)/t18-,19-,22+,25-,33-/m1/s1
InChIKey
OSCBTHVDWOLJGX-FVNXGFCOSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[(7-methoxy-1,2-benzoxazol-3-yl)oxy]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

703.2887 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 704.29598 218.8
[M+Na]+ 726.27792 229.3
[M-H]- 702.28142 221.4
[M+NH4]+ 721.32252 223.3
[M+K]+ 742.25186 220.5
[M+H-H2O]+ 686.28596 200.8
[M+HCOO]- 748.28690 225.3
[M+CH3COO]- 762.30255 275.4
[M+Na-2H]- 724.26337 236.1
[M]+ 703.28815 240.1
[M]- 703.28925 240.1
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

No patent data available for this compound.