CID 467983

Schembl7044

Structural Information

Molecular Formula
C36H49N7O7
SMILES
CC[C@H](C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=NC=CN=C2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)C)NC(=O)OC)O)NC(=O)OC
InChI
InChI=1S/C36H49N7O7/c1-7-24(4)32(41-36(48)50-6)34(46)42-43(21-26-13-15-27(16-14-26)29-20-37-17-18-38-29)22-30(44)28(19-25-11-9-8-10-12-25)39-33(45)31(23(2)3)40-35(47)49-5/h8-18,20,23-24,28,30-32,44H,7,19,21-22H2,1-6H3,(H,39,45)(H,40,47)(H,41,48)(H,42,46)/t24-,28-,30-,31-,32-/m0/s1
InChIKey
BJTJAVSWXZOIGX-RNNLQSDCSA-N
Compound name
methyl N-[(2S,3S)-1-[2-[(2S,3S)-2-hydroxy-3-[[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]amino]-4-phenylbutyl]-2-[(4-pyrazin-2-ylphenyl)methyl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

691.3693 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.37658 259.8
[M+Na]+ 714.35852 251.0
[M-H]- 690.36202 264.3
[M+NH4]+ 709.40312 252.3
[M+K]+ 730.33246 254.6
[M+H-H2O]+ 674.36656 246.9
[M+HCOO]- 736.36750 272.0
[M+CH3COO]- 750.38315 290.9
[M+Na-2H]- 712.34397 288.3
[M]+ 691.36875 261.7
[M]- 691.36985 261.7
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.