CID 477690

Chembl43739

Structural Information

Molecular Formula
C38H57N5O4
SMILES
CC[C@H](C)[C@@H](C(=O)NCC1=CC=CC=N1)NC(=O)[C@H](CC2=CC=CC=C2)CC(CN3C[C@H]4CCCC[C@H]4C[C@H]3C(=O)NC(C)(C)C)O
InChI
InChI=1S/C38H57N5O4/c1-6-26(2)34(37(47)40-23-31-18-12-13-19-39-31)41-35(45)30(20-27-14-8-7-9-15-27)21-32(44)25-43-24-29-17-11-10-16-28(29)22-33(43)36(46)42-38(3,4)5/h7-9,12-15,18-19,26,28-30,32-34,44H,6,10-11,16-17,20-25H2,1-5H3,(H,40,47)(H,41,45)(H,42,46)/t26-,28-,29+,30+,32?,33-,34-/m0/s1
InChIKey
KKYBAUMVFSBYOJ-JQMIBDAMSA-N
Compound name
(3S,4aS,8aS)-2-[(4R)-4-benzyl-2-hydroxy-5-[[(2S,3S)-3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]amino]-5-oxopentyl]-N-tert-butyl-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

647.44104 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 648.44832 253.0
[M+Na]+ 670.43026 243.5
[M-H]- 646.43376 254.4
[M+NH4]+ 665.47486 248.2
[M+K]+ 686.40420 241.2
[M+H-H2O]+ 630.43830 241.3
[M+HCOO]- 692.43924 254.8
[M+CH3COO]- 706.45489 278.5
[M+Na-2H]- 668.41571 246.0
[M]+ 647.44049 246.0
[M]- 647.44159 246.0
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.