CID 469009

Npth-val-phe-psi [ch(oh)ch2n]diq-nhtbu

Structural Information

Molecular Formula
C40H54N4O4
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)[C@@H](CN2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)NC(C)(C)C)O)NC(=O)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C40H54N4O4/c1-26(2)36(42-37(46)31-20-19-28-15-9-10-16-29(28)22-31)39(48)41-33(21-27-13-7-6-8-14-27)35(45)25-44-24-32-18-12-11-17-30(32)23-34(44)38(47)43-40(3,4)5/h6-10,13-16,19-20,22,26,30,32-36,45H,11-12,17-18,21,23-25H2,1-5H3,(H,41,48)(H,42,46)(H,43,47)/t30-,32+,33-,34-,35+,36-/m0/s1
InChIKey
DCJXJZRHLYXSCU-RVQIHLDWSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-(naphthalene-2-carbonylamino)butanoyl]amino]-4-phenylbutyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.4145 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.42178 251.3
[M+Na]+ 677.40372 242.5
[M-H]- 653.40722 254.4
[M+NH4]+ 672.44832 248.1
[M+K]+ 693.37766 240.2
[M+H-H2O]+ 637.41176 240.0
[M+HCOO]- 699.41270 252.8
[M+CH3COO]- 713.42835 280.8
[M+Na-2H]- 675.38917 245.4
[M]+ 654.41395 243.3
[M]- 654.41505 243.3
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.