CID 467974

Schembl6398

Structural Information

Molecular Formula
C34H49N9O7
SMILES
CC[C@H](C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=NNN=N2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C34H49N9O7/c1-8-21(2)27(36-32(47)49-6)30(45)40-43(19-23-14-16-24(17-15-23)29-38-41-42-39-29)20-26(44)25(18-22-12-10-9-11-13-22)35-31(46)28(34(3,4)5)37-33(48)50-7/h9-17,21,25-28,44H,8,18-20H2,1-7H3,(H,35,46)(H,36,47)(H,37,48)(H,40,45)(H,38,39,41,42)/t21-,25-,26-,27-,28+/m0/s1
InChIKey
JCPGUQMKHKXEOE-BXKOSDMPSA-N
Compound name
methyl N-[(2S,3S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]-2-[[4-(2H-tetrazol-5-yl)phenyl]methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

695.3755 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 696.38278 251.8
[M+Na]+ 718.36472 254.6
[M-H]- 694.36822 250.1
[M+NH4]+ 713.40932 253.5
[M+K]+ 734.33866 245.4
[M+H-H2O]+ 678.37276 227.9
[M+HCOO]- 740.37370 254.5
[M+CH3COO]- 754.38935 286.9
[M+Na-2H]- 716.35017 271.0
[M]+ 695.37495 287.4
[M]- 695.37605 287.4
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.