CID 468031

[(2s,3r)-3-[(1s)-1-[[(2r)-2-[[2-(5-isoquinolyloxy)acetyl]amino]-3-methyl-3-methylsulfonyl-butanoyl]amino]-2-phenyl-ethyl]oxiran-2-yl]methyl n-(1-isopropyl-2-methyl-propyl)carbamate

Structural Information

Molecular Formula
C36H48N4O8S
SMILES
CC(C)C(C(C)C)NC(=O)OC[C@H]1[C@H](O1)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)(C)S(=O)(=O)C)NC(=O)COC3=CC=CC4=C3C=CN=C4
InChI
InChI=1S/C36H48N4O8S/c1-22(2)31(23(3)4)40-35(43)47-20-29-32(48-29)27(18-24-12-9-8-10-13-24)38-34(42)33(36(5,6)49(7,44)45)39-30(41)21-46-28-15-11-14-25-19-37-17-16-26(25)28/h8-17,19,22-23,27,29,31-33H,18,20-21H2,1-7H3,(H,38,42)(H,39,41)(H,40,43)/t27-,29-,32+,33+/m0/s1
InChIKey
AYXKQQDLCPIYCF-SFMYBXFNSA-N
Compound name
[(2S,3R)-3-[(1S)-1-[[(2R)-2-[(2-isoquinolin-5-yloxyacetyl)amino]-3-methyl-3-methylsulfonylbutanoyl]amino]-2-phenylethyl]oxiran-2-yl]methyl N-(2,4-dimethylpentan-3-yl)carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

696.3193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 697.32658 247.1
[M+Na]+ 719.30852 243.1
[M-H]- 695.31202 253.4
[M+NH4]+ 714.35312 238.1
[M+K]+ 735.28246 243.5
[M+H-H2O]+ 679.31656 238.8
[M+HCOO]- 741.31750 252.1
[M+CH3COO]- 755.33315 283.1
[M+Na-2H]- 717.29397 246.9
[M]+ 696.31875 257.0
[M]- 696.31985 257.0
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.