CID 472721

181038-60-8

Structural Information

Molecular Formula
C34H50N4O7
SMILES
CC(C)[C@@H](C(=O)NCCN(C)C)NC(=O)[C@H](CC1=CC2=C(C=C1)OCO2)C[C@@H]([C@H](CC3=CC=CC=C3)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C34H50N4O7/c1-22(2)30(32(41)35-15-16-38(6)7)37-31(40)25(17-24-13-14-28-29(19-24)44-21-43-28)20-27(39)26(18-23-11-9-8-10-12-23)36-33(42)45-34(3,4)5/h8-14,19,22,25-27,30,39H,15-18,20-21H2,1-7H3,(H,35,41)(H,36,42)(H,37,40)/t25-,26+,27+,30+/m1/s1
InChIKey
YSQWKWIUGACZOY-VEAWFHDZSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-(1,3-benzodioxol-5-ylmethyl)-6-[[(2S)-1-[2-(dimethylamino)ethylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-oxo-1-phenylhexan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

626.3679 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.37518 259.8
[M+Na]+ 649.35712 252.6
[M-H]- 625.36062 265.4
[M+NH4]+ 644.40172 258.5
[M+K]+ 665.33106 257.2
[M+H-H2O]+ 609.36516 250.5
[M+HCOO]- 671.36610 269.8
[M+CH3COO]- 685.38175 278.4
[M+Na-2H]- 647.34257 253.0
[M]+ 626.36735 263.9
[M]- 626.36845 263.9
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.