CID 16076905

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

Structural Information

Molecular Formula
C45H60N6O9S
SMILES
CCN(CC)C1=CC=C(C=C1)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/C45H60N6O9S/c1-11-29-25-45(29,41(54)49-61(56,57)33-19-20-33)48-38(52)36-24-32(26-51(36)40(53)37(43(4,5)6)47-42(55)60-44(7,8)9)59-39-34-21-18-31(58-10)22-28(34)23-35(46-39)27-14-16-30(17-15-27)50(12-2)13-3/h11,14-18,21-23,29,32-33,36-37H,1,12-13,19-20,24-26H2,2-10H3,(H,47,55)(H,48,52)(H,49,54)/t29-,32-,36+,37-,45-/m1/s1
InChIKey
HAZAQRJJBRLMPN-KBFWEJPUSA-N
Compound name
tert-butyl N-[(2S)-1-[(2S,4R)-2-[[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-4-[3-[4-(diethylamino)phenyl]-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

860.41425 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 861.42153 247.7
[M+Na]+ 883.40347 259.7
[M-H]- 859.40697 251.4
[M+NH4]+ 878.44807 252.9
[M+K]+ 899.37741 245.4
[M+H-H2O]+ 843.41151 226.8
[M+HCOO]- 905.41245 254.3
[M+CH3COO]- 919.42810 305.3
[M+Na-2H]- 881.38892 270.9
[M]+ 860.41370 277.4
[M]- 860.41480 277.4
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.