CID 15958700

[(3r,5s)-1-[(2s)-2-(cyclopropylmethylamino)-3,3-dimethyl-butanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-vinyl-cyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1h-isoquinoline-2-carboxylate

Structural Information

Molecular Formula
C34H47N5O7S
SMILES
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)NC2(CC2C=C)C(=O)NS(=O)(=O)C3CC3)OC(=O)N4CCC5=CC=CC=C5C4)NCC6CC6
InChI
InChI=1S/C34H47N5O7S/c1-5-24-17-34(24,31(42)37-47(44,45)26-12-13-26)36-29(40)27-16-25(46-32(43)38-15-14-22-8-6-7-9-23(22)19-38)20-39(27)30(41)28(33(2,3)4)35-18-21-10-11-21/h5-9,21,24-28,35H,1,10-20H2,2-4H3,(H,36,40)(H,37,42)/t24?,25-,27+,28-,34?/m1/s1
InChIKey
AXCSGOGQQAUMGK-ZQTRGCRUSA-N
Compound name
[(3R,5S)-1-[(2S)-2-(cyclopropylmethylamino)-3,3-dimethylbutanoyl]-5-[[1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.31964 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.32692 222.8
[M+Na]+ 692.30886 217.3
[M-H]- 668.31236 228.0
[M+NH4]+ 687.35346 211.6
[M+K]+ 708.28280 216.4
[M+H-H2O]+ 652.31690 223.4
[M+HCOO]- 714.31784 222.9
[M+CH3COO]- 728.33349 267.7
[M+Na-2H]- 690.29431 217.9
[M]+ 669.31909 227.1
[M]- 669.32019 227.1
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.