CID 5481993

(2s)-1-[(2s,4r)-4-benzyl-2-hydroxy-5-[[(1s,2r)-2-hydroxyindan-1-yl]amino]-5-oxo-pentyl]-n-tert-butyl-4-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide

Structural Information

Molecular Formula
C38H45N5O6
SMILES
CC(C)(C)NC(=O)[C@@H]1CN(CCN1C[C@H](C[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H]3[C@@H](CC4=CC=CC=C34)O)O)C(=O)C5=CN=C6C(=C5)C=CO6
InChI
InChI=1S/C38H45N5O6/c1-38(2,3)41-35(47)31-23-43(37(48)28-18-26-13-16-49-36(26)39-21-28)15-14-42(31)22-29(44)19-27(17-24-9-5-4-6-10-24)34(46)40-33-30-12-8-7-11-25(30)20-32(33)45/h4-13,16,18,21,27,29,31-33,44-45H,14-15,17,19-20,22-23H2,1-3H3,(H,40,46)(H,41,47)/t27-,29+,31+,32-,33+/m1/s1
InChIKey
QVJNQJNEJNILTO-QNRCCSGTSA-N
Compound name
(2S)-1-[(2S,4R)-4-benzyl-2-hydroxy-5-[[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]amino]-5-oxopentyl]-N-tert-butyl-4-(furo[2,3-b]pyridine-5-carbonyl)piperazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

667.337 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.34428 250.8
[M+Na]+ 690.32622 247.2
[M-H]- 666.32972 258.5
[M+NH4]+ 685.37082 247.0
[M+K]+ 706.30016 245.5
[M+H-H2O]+ 650.33426 240.7
[M+HCOO]- 712.33520 255.0
[M+CH3COO]- 726.35085 273.7
[M+Na-2H]- 688.31167 245.0
[M]+ 667.33645 249.5
[M]- 667.33755 249.5
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.