CID 467970

1-[4-[2-(1-methyl-1-phenyl-ethyl)-2h-tetrazol-5-yl]-phenyl]-4(s)-hydroxy-5(s)-2,5-bis[n-(n-methoxycarbonyl-(l)-tert-leucyl)amino]-6-phenyl-2-azahexane

Structural Information

Molecular Formula
C43H59N9O7
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CN(CC2=CC=C(C=C2)C3=NN(N=N3)C(C)(C)C4=CC=CC=C4)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C43H59N9O7/c1-41(2,3)34(45-39(56)58-9)37(54)44-32(25-28-17-13-11-14-18-28)33(53)27-51(49-38(55)35(42(4,5)6)46-40(57)59-10)26-29-21-23-30(24-22-29)36-47-50-52(48-36)43(7,8)31-19-15-12-16-20-31/h11-24,32-35,53H,25-27H2,1-10H3,(H,44,54)(H,45,56)(H,46,57)(H,49,55)/t32-,33-,34+,35+/m0/s1
InChIKey
VKBAMNRIAAEJLZ-NUXXNWGHSA-N
Compound name
methyl N-[(2S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-[2-(2-phenylpropan-2-yl)tetrazol-5-yl]phenyl]methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

813.45374 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.46102 264.5
[M+Na]+ 836.44296 270.6
[M-H]- 812.44646 265.0
[M+NH4]+ 831.48756 267.6
[M+K]+ 852.41690 257.3
[M+H-H2O]+ 796.45100 239.6
[M+HCOO]- 858.45194 268.3
[M+CH3COO]- 872.46759 308.2
[M+Na-2H]- 834.42841 284.7
[M]+ 813.45319 303.6
[M]- 813.45429 303.6
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.