CID 491685

Cis-1,6,3-t-butoxycarbonyl-4-[(2rs, 3s)-2-hydroxy-3-(n-(2-pyridyl)methoxycarbonyl-l-valyl]amino-4-phenylbutyl]-3,4-diaza-bicyclo-[4.4.0]decane

Structural Information

Molecular Formula
C35H51N5O6
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(CN2CC3CCCCC3CN2C(=O)OC(C)(C)C)O)NC(=O)OCC4=CC=CC=N4
InChI
InChI=1S/C35H51N5O6/c1-24(2)31(38-33(43)45-23-28-17-11-12-18-36-28)32(42)37-29(19-25-13-7-6-8-14-25)30(41)22-39-20-26-15-9-10-16-27(26)21-40(39)34(44)46-35(3,4)5/h6-8,11-14,17-18,24,26-27,29-31,41H,9-10,15-16,19-23H2,1-5H3,(H,37,42)(H,38,43)/t26?,27?,29-,30?,31-/m0/s1
InChIKey
BDURDVVUUKDPIM-SMNFZKMTSA-N
Compound name
tert-butyl 3-[(3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(pyridin-2-ylmethoxycarbonylamino)butanoyl]amino]-4-phenylbutyl]-1,4,4a,5,6,7,8,8a-octahydrophthalazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

637.3839 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 638.39118 246.8
[M+Na]+ 660.37312 239.1
[M-H]- 636.37662 247.8
[M+NH4]+ 655.41772 241.3
[M+K]+ 676.34706 238.3
[M+H-H2O]+ 620.38116 234.8
[M+HCOO]- 682.38210 247.7
[M+CH3COO]- 696.39775 270.5
[M+Na-2H]- 658.35857 241.4
[M]+ 637.38335 242.5
[M]- 637.38445 242.5
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.