CID 49776794

Tert-butyl n-[(1s)-1-[(2r,3s,5s)-2-[[(1r)-1-[2-(azetidin-1-yl)-2-oxo-acetyl]butyl]carbamoyl]-7-(5-chloro-2,4-dimethoxy-phenyl)-9-oxa-3,8-diazaspiro[4.4]non-7-ene-3-carbonyl]-2,2-dimethyl-propyl]carbamate

Structural Information

Molecular Formula
C35H50ClN5O9
SMILES
CCC[C@H](C(=O)C(=O)N1CCC1)NC(=O)[C@H]2C[C@]3(CC(=NO3)C4=CC(=C(C=C4OC)OC)Cl)CN2C(=O)[C@H](C(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C35H50ClN5O9/c1-10-12-22(27(42)30(44)40-13-11-14-40)37-29(43)24-18-35(17-23(39-50-35)20-15-21(36)26(48-9)16-25(20)47-8)19-41(24)31(45)28(33(2,3)4)38-32(46)49-34(5,6)7/h15-16,22,24,28H,10-14,17-19H2,1-9H3,(H,37,43)(H,38,46)/t22-,24-,28-,35-/m1/s1
InChIKey
MKWDSXGQPVLGLE-VBFDWAHWSA-N
Compound name
tert-butyl N-[(2S)-1-[(5S,8R)-8-[[(3R)-1-(azetidin-1-yl)-1,2-dioxohexan-3-yl]carbamoyl]-3-(5-chloro-2,4-dimethoxyphenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-en-7-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

719.3297 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 720.33698 264.8
[M+Na]+ 742.31892 258.9
[M-H]- 718.32242 271.8
[M+NH4]+ 737.36352 256.3
[M+K]+ 758.29286 265.4
[M+H-H2O]+ 702.32696 253.1
[M+HCOO]- 764.32790 264.1
[M+CH3COO]- 778.34355 283.1
[M+Na-2H]- 740.30437 251.6
[M]+ 719.32915 280.0
[M]- 719.33025 280.0
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.