CID 467972

198904-13-1

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(N=N3)C)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(41-31(47)28(35(4,5)6)38-33(49)51-9)20-23-15-17-24(18-16-23)29-39-42-43(7)40-29/h10-18,25-28,45H,19-21H2,1-9H3,(H,36,46)(H,37,48)(H,38,49)(H,41,47)/t25-,26-,27+,28+/m0/s1
InChIKey
BFKMYBHUMHOWJH-YVHASNINSA-N
Compound name
methyl N-[(2S)-1-[[(2S,3S)-3-hydroxy-4-[[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-[[4-(2-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

1141
References

11
Patents

709.3912 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.39848 252.2
[M+Na]+ 732.38042 259.2
[M+NH4]+ 727.42502 257.5
[M+K]+ 748.35436 252.0
[M-H]- 708.38392 251.6
[M+Na-2H]- 730.36587 266.4
[M]+ 709.39065 255.8
[M]- 709.39175 255.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe