CID 467975

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

Structural Information

Molecular Formula
C35H52N9O7
SMILES
CC[C@@H](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)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C35H51N9O7/c1-9-22(2)28(37-33(48)50-7)31(46)36-26(19-23-13-11-10-12-14-23)27(45)21-44(41-32(47)29(35(3,4)5)38-34(49)51-8)20-24-15-17-25(18-16-24)30-39-42-43(6)40-30/h10-18,22,26-29,45H,9,19-21H2,1-8H3,(H4,36,37,38,41,46,47,48,49)/p+1/t22-,26+,27+,28+,29-/m1/s1
InChIKey
KRZKNAFDLGFFAE-LEZVGZISSA-O
Compound name
methyl N-[(2S,3R)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]methyl]amino]-1-phenylbutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.399 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.40628 254.5
[M+Na]+ 733.38822 259.6
[M-H]- 709.39172 252.9
[M+NH4]+ 728.43282 257.8
[M+K]+ 749.36216 249.2
[M+H-H2O]+ 693.39626 232.4
[M+HCOO]- 755.39720 258.6
[M+CH3COO]- 769.41285 281.9
[M+Na-2H]- 731.37367 276.5
[M]+ 710.39845 302.3
[M]- 710.39955 302.3
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.