CID 16076899

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

Structural Information

Molecular Formula
C42H57N7O9S2
SMILES
CCN(CC)C1=NC(=CS1)C2=NC(=C3C=CC(=CC3=C2)OC)O[C@@H]4C[C@H](N(C4)C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C)C(=O)N[C@@]5(C[C@H]5C=C)C(=O)NS(=O)(=O)C6CC6
InChI
InChI=1S/C42H57N7O9S2/c1-11-25-21-42(25,37(52)47-60(54,55)28-15-16-28)46-34(50)32-20-27(22-49(32)36(51)33(40(4,5)6)45-39(53)58-41(7,8)9)57-35-29-17-14-26(56-10)18-24(29)19-30(43-35)31-23-59-38(44-31)48(12-2)13-3/h11,14,17-19,23,25,27-28,32-33H,1,12-13,15-16,20-22H2,2-10H3,(H,45,53)(H,46,50)(H,47,52)/t25-,27-,32+,33-,42-/m1/s1
InChIKey
OCCPSXNFGFSDNZ-FOEYFVAJSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[2-(diethylamino)-1,3-thiazol-4-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

867.3659 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 868.37318 241.3
[M+Na]+ 890.35512 255.0
[M-H]- 866.35862 245.2
[M+NH4]+ 885.39972 247.3
[M+K]+ 906.32906 242.1
[M+H-H2O]+ 850.36316 221.9
[M+HCOO]- 912.36410 248.6
[M+CH3COO]- 926.37975 300.8
[M+Na-2H]- 888.34057 259.8
[M]+ 867.36535 273.4
[M]- 867.36645 273.4
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.