CID 3010209

C-4-(n-butyloxycarbonyl-isoleucine hydrazide)-ddc

Structural Information

Molecular Formula
C20H33N5O6
SMILES
CC[C@H](C)[C@@H](C(=O)NNC1=NC(=O)N(C=C1)[C@H]2CC[C@H](O2)CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C20H33N5O6/c1-6-12(2)16(22-19(29)31-20(3,4)5)17(27)24-23-14-9-10-25(18(28)21-14)15-8-7-13(11-26)30-15/h9-10,12-13,15-16,26H,6-8,11H2,1-5H3,(H,22,29)(H,24,27)(H,21,23,28)/t12-,13-,15+,16-/m0/s1
InChIKey
JICGPMRHQFJVQE-UGQVUOCMSA-N
Compound name
tert-butyl N-[(2S,3S)-1-[2-[1-[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]hydrazinyl]-3-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

439.24307 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.25035 205.3
[M+Na]+ 462.23229 206.0
[M-H]- 438.23579 208.3
[M+NH4]+ 457.27689 210.5
[M+K]+ 478.20623 206.6
[M+H-H2O]+ 422.24033 196.2
[M+HCOO]- 484.24127 219.8
[M+CH3COO]- 498.25692 235.3
[M+Na-2H]- 460.21774 203.4
[M]+ 439.24252 206.3
[M]- 439.24362 206.3
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.