CID 16076902

Carbamic acid, [(1s)-1-[[(2s,4r)-4-(1,2-benzisothiazol-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
C32H43N5O8S2
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=NSC5=CC=CC=C54)NC(=O)OC(C)(C)C
InChI
InChI=1S/C32H43N5O8S2/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
UGLJPBLHSKOLLX-DOUUDZDBSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-4-(1,2-benzothiazol-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

689.2553 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 690.26258 230.0
[M+Na]+ 712.24452 228.0
[M-H]- 688.24802 236.3
[M+NH4]+ 707.28912 223.4
[M+K]+ 728.21846 225.6
[M+H-H2O]+ 672.25256 230.9
[M+HCOO]- 734.25350 231.0
[M+CH3COO]- 748.26915 269.8
[M+Na-2H]- 710.22997 231.8
[M]+ 689.25475 240.5
[M]- 689.25585 240.5
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.