CID 16076910

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

Structural Information

Molecular Formula
C32H43N5O9S
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=CC=CC=C54)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43N5O9S/c1-8-18-16-32(18,28(40)36-47(42,43)20-13-14-20)34-25(38)22-15-19(44-26-21-11-9-10-12-23(21)46-35-26)17-37(22)27(39)24(30(2,3)4)33-29(41)45-31(5,6)7/h8-12,18-20,22,24H,1,13-17H2,2-7H3,(H,33,41)(H,34,38)(H,36,40)/t18-,19-,22+,24-,32-/m1/s1
InChIKey
RRUQBWRQBQVDEV-DOUUDZDBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzoxazol-3-yloxy)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]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

673.27814 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.28542 231.7
[M+Na]+ 696.26736 230.7
[M-H]- 672.27086 240.2
[M+NH4]+ 691.31196 224.4
[M+K]+ 712.24130 230.2
[M+H-H2O]+ 656.27540 232.2
[M+HCOO]- 718.27634 236.1
[M+CH3COO]- 732.29199 270.2
[M+Na-2H]- 694.25281 232.0
[M]+ 673.27759 243.2
[M]- 673.27869 243.2
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

No patent data available for this compound.