CID 16076909

Carbamic acid, [(1s)-1-[[(2s,4r)-2-[[[(1r,2s)-1-[[(cyclopropylsulfonyl)amino]carbonyl]-2-ethenylcyclopropyl]amino]carbonyl]-4-[[3-[2-(dimethylamino)-5-thiazolyl]-6-methoxy-1-isoquinolinyl]oxy]-1-pyrrolidinyl]carbonyl]-2,2-dimethylpropyl]-, 1,1-dimethylethyl ester

Structural Information

Molecular Formula
C40H53N7O9S2
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=CC(=N4)C6=CN=C(S6)N(C)C)OC)NC(=O)OC(C)(C)C
InChI
InChI=1S/C40H53N7O9S2/c1-11-23-19-40(23,35(50)45-58(52,53)26-13-14-26)44-32(48)29-18-25(21-47(29)34(49)31(38(2,3)4)43-37(51)56-39(5,6)7)55-33-27-15-12-24(54-10)16-22(27)17-28(42-33)30-20-41-36(57-30)46(8)9/h11-12,15-17,20,23,25-26,29,31H,1,13-14,18-19,21H2,2-10H3,(H,43,51)(H,44,48)(H,45,50)/t23-,25-,29+,31-,40-/m1/s1
InChIKey
AIQRFTRGBHBCPE-YPBDCTJISA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-methoxyisoquinolin-1-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

839.3346 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.34188 236.7
[M+Na]+ 862.32382 250.3
[M-H]- 838.32732 240.5
[M+NH4]+ 857.36842 242.6
[M+K]+ 878.29776 237.7
[M+H-H2O]+ 822.33186 217.3
[M+HCOO]- 884.33280 244.1
[M+CH3COO]- 898.34845 296.8
[M+Na-2H]- 860.30927 255.0
[M]+ 839.33405 268.7
[M]- 839.33515 268.7
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.