CID 472716

181038-43-7

Structural Information

Molecular Formula
C35H54N4O7
SMILES
CC(C)[C@@H](C(=O)NCCN(C)C)NC(=O)[C@H](CC1=CC(=C(C=C1)OC)OC)C[C@@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O
InChI
InChI=1S/C35H54N4O7/c1-23(2)31(33(42)36-17-18-39(6)7)38-32(41)26(19-25-15-16-29(44-8)30(21-25)45-9)22-28(40)27(20-24-13-11-10-12-14-24)37-34(43)46-35(3,4)5/h10-16,21,23,26-28,31,40H,17-20,22H2,1-9H3,(H,36,42)(H,37,43)(H,38,41)/t26-,27+,28+,31+/m1/s1
InChIKey
XRBGUARYDSLBPH-LCUIVBHPSA-N
Compound name
tert-butyl N-[(2S,3S,5R)-5-[(3,4-dimethoxyphenyl)methyl]-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

642.39923 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.40651 260.0
[M+Na]+ 665.38845 254.1
[M-H]- 641.39195 249.5
[M+NH4]+ 660.43305 251.6
[M+K]+ 681.36239 256.6
[M+H-H2O]+ 625.39649 249.3
[M+HCOO]- 687.39743 233.1
[M+CH3COO]- 701.41308 283.1
[M+Na-2H]- 663.37390 250.6
[M]+ 642.39868 232.0
[M]- 642.39978 232.0
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.