CID 479178

Ind(8)-val

Structural Information

Molecular Formula
C41H56N6O5
SMILES
CC(C)C(C(=O)O[C@@H]1CC2=CC=CC=C2[C@@H]1NC(=O)[C@H](CC3=CC=CC=C3)C[C@@H](CN4CCN(C[C@H]4C(=O)NC(C)(C)C)CC5=CN=CC=C5)O)N
InChI
InChI=1S/C41H56N6O5/c1-27(2)36(42)40(51)52-35-22-30-15-9-10-16-33(30)37(35)44-38(49)31(20-28-12-7-6-8-13-28)21-32(48)25-47-19-18-46(24-29-14-11-17-43-23-29)26-34(47)39(50)45-41(3,4)5/h6-17,23,27,31-32,34-37,48H,18-22,24-26,42H2,1-5H3,(H,44,49)(H,45,50)/t31-,32+,34+,35-,36?,37+/m1/s1
InChIKey
GPEOVJJTDGGKOQ-YJOPGHCCSA-N
Compound name
[(1S,2R)-1-[[(2R,4S)-2-benzyl-5-[(2S)-2-(tert-butylcarbamoyl)-4-(pyridin-3-ylmethyl)piperazin-1-yl]-4-hydroxypentanoyl]amino]-2,3-dihydro-1H-inden-2-yl] 2-amino-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

712.4312 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.43848 262.5
[M+Na]+ 735.42042 254.3
[M-H]- 711.42392 267.3
[M+NH4]+ 730.46502 255.2
[M+K]+ 751.39436 252.6
[M+H-H2O]+ 695.42846 250.7
[M+HCOO]- 757.42940 264.9
[M+CH3COO]- 771.44505 288.8
[M+Na-2H]- 733.40587 254.1
[M]+ 712.43065 257.9
[M]- 712.43175 257.9
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.