CID 15953990

1-[4-(1-methyl-1h-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
C35H51N9O7
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=NN3C)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C35H51N9O7/c1-34(2,3)27(37-32(48)50-8)30(46)36-25(19-22-13-11-10-12-14-22)26(45)21-44(40-31(47)28(35(4,5)6)38-33(49)51-9)20-23-15-17-24(18-16-23)29-39-41-42-43(29)7/h10-18,25-28,45H,19-21H2,1-9H3,(H,36,46)(H,37,48)(H,38,49)(H,40,47)/t25-,26-,27+,28+/m0/s1
InChIKey
TYEYELRIAWSPID-YVHASNINSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(1-methyltetrazol-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

709.3912 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39848 252.6
[M+Na]+ 732.38042 256.7
[M-H]- 708.38392 251.3
[M+NH4]+ 727.42502 254.7
[M+K]+ 748.35436 245.5
[M+H-H2O]+ 692.38846 229.2
[M+HCOO]- 754.38940 255.7
[M+CH3COO]- 768.40505 291.5
[M+Na-2H]- 730.36587 271.6
[M]+ 709.39065 287.2
[M]- 709.39175 287.2
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

patents stripe