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]+ 719.37628 253.9
[M+Na]+ 741.35822 258.4
[M-H]- 717.36172 256.7
[M+NH4]+ 736.40282 257.5
[M+K]+ 757.33216 247.4
[M+H-H2O]+ 701.36626 231.0
[M+HCOO]- 763.36720 258.6
[M+CH3COO]- 777.38285 291.6
[M+Na-2H]- 739.34367 284.1
[M]+ 718.36845 292.1
[M]- 718.36955 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.