CID 482019

[s-[1r*,2s*(2s*,3r*)]]-[2,2-dimethyl-1-[[[3-[[3-[[(1,1-dimethylethoxy)carbonyl]amino]-2-hydroxy-4-phenylbutyl]amino]-2-hydroxy-1-(phenylmethyl)propyl]amino]carbonyl]propyl]carbamic acid, (2-furo[2,3-c]pyridinyl)methyl ester

Structural Information

Molecular Formula
C40H53N5O8
SMILES
CC(C)(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CNC[C@H]([C@H](CC2=CC=CC=C2)NC(=O)OC(C)(C)C)O)O)NC(=O)OCC3=CC4=C(O3)C=NC=C4
InChI
InChI=1S/C40H53N5O8/c1-39(2,3)35(45-37(49)51-25-29-21-28-17-18-41-24-34(28)52-29)36(48)43-30(19-26-13-9-7-10-14-26)32(46)22-42-23-33(47)31(20-27-15-11-8-12-16-27)44-38(50)53-40(4,5)6/h7-18,21,24,30-33,35,42,46-47H,19-20,22-23,25H2,1-6H3,(H,43,48)(H,44,50)(H,45,49)/t30-,31-,32+,33+,35+/m0/s1
InChIKey
QVTRDNDZARQOSQ-NQYMUHLLSA-N
Compound name
tert-butyl N-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-c]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

731.3894 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 732.39668 259.7
[M+Na]+ 754.37862 265.4
[M-H]- 730.38212 263.1
[M+NH4]+ 749.42322 264.0
[M+K]+ 770.35256 258.9
[M+H-H2O]+ 714.38666 239.0
[M+HCOO]- 776.38760 264.9
[M+CH3COO]- 790.40325 288.7
[M+Na-2H]- 752.36407 284.3
[M]+ 731.38885 297.5
[M]- 731.38995 297.5
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.