CID 169502275

Methyl n-[(2s)-1-[2-[(z,3s)-2-hydroxy-3-[[(2s)-4-hydroxy-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbut-1-enyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

Structural Information

Molecular Formula
C38H50N6O8
SMILES
CC(C)(C)[C@@H](C(=O)NN(CC1=CC=C(C=C1)C2=CC=CC=N2)/C=C(/[C@H](CC3=CC=CC=C3)NC(=O)[C@H](C(C)(C)CO)NC(=O)OC)\O)NC(=O)OC
InChI
InChI=1S/C38H50N6O8/c1-37(2,3)31(41-35(49)51-6)34(48)43-44(22-26-16-18-27(19-17-26)28-15-11-12-20-39-28)23-30(46)29(21-25-13-9-8-10-14-25)40-33(47)32(38(4,5)24-45)42-36(50)52-7/h8-20,23,29,31-32,45-46H,21-22,24H2,1-7H3,(H,40,47)(H,41,49)(H,42,50)(H,43,48)/b30-23-/t29-,31+,32+/m0/s1
InChIKey
ZLVCUMHDQINUHC-FFLOINDISA-N
Compound name
methyl N-[(2S)-1-[2-[(Z,3S)-2-hydroxy-3-[[(2S)-4-hydroxy-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-4-phenylbut-1-enyl]-2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

718.369 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.376276 253.9
[M+Na]+ 741.358218 258.4
[M-H]- 717.361724 256.7
[M+NH4]+ 736.402823 257.5
[M+K]+ 757.332158 247.4
[M+H-H2O]+ 701.366260 231.0
[M+HCOO]- 763.367201 258.6
[M+CH3COO]- 777.382851 291.6
[M+Na-2H]- 739.343666 284.1
[M]+ 718.36845142 292.1
[M]- 718.36954858 292.1
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

No patent data available for this compound.