CID 480831

{1-[3-(2-tert-butoxycarbonylamino-4-methyl-pentanoylamino)-4-hydroxy-butylcarbamoyl]-3-methyl-butyl}-carbamic acid tert-butyl ester

Structural Information

Molecular Formula
C26H50N4O7
SMILES
CC(C)C[C@@H](C(=O)NCC[C@@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChI
InChI=1S/C26H50N4O7/c1-16(2)13-19(29-23(34)36-25(5,6)7)21(32)27-12-11-18(15-31)28-22(33)20(14-17(3)4)30-24(35)37-26(8,9)10/h16-20,31H,11-15H2,1-10H3,(H,27,32)(H,28,33)(H,29,34)(H,30,35)/t18-,19-,20-/m0/s1
InChIKey
SQDJPVCOGFGVBJ-UFYCRDLUSA-N
Compound name
tert-butyl N-[(2S)-1-[[(2S)-1-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

530.3679 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.37518 223.5
[M+Na]+ 553.35712 236.0
[M-H]- 529.36062 238.3
[M+NH4]+ 548.40172 236.2
[M+K]+ 569.33106 234.7
[M+H-H2O]+ 513.36516 221.1
[M+HCOO]- 575.36610 211.3
[M+CH3COO]- 589.38175 258.5
[M+Na-2H]- 551.34257 216.0
[M]+ 530.36735 217.9
[M]- 530.36845 217.9
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.