CID 515901

Bdbm9306

Structural Information

Molecular Formula
C39H52N4O6
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=CC(=O)C5=CC=CC=C5O4
InChI
InChI=1S/C39H52N4O6/c1-24(2)35(41-37(47)34-21-31(44)28-17-11-12-18-33(28)49-34)38(48)40-29(19-25-13-7-6-8-14-25)32(45)23-43-22-27-16-10-9-15-26(27)20-30(43)36(46)42-39(3,4)5/h6-8,11-14,17-18,21,24,26-27,29-30,32,35,45H,9-10,15-16,19-20,22-23H2,1-5H3,(H,40,48)(H,41,47)(H,42,46)/t26-,27+,29-,30-,32+,35-/m0/s1
InChIKey
KECQKQUDKBXADS-YYOAKOJNSA-N
Compound name
(3S,4aS,8aS)-N-tert-butyl-2-[(2R,3S)-2-hydroxy-3-[[(2S)-3-methyl-2-[(4-oxochromene-2-carbonyl)amino]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

1
References

0
Patents

672.3887 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 673.39598 255.4
[M+Na]+ 695.37792 248.0
[M-H]- 671.38142 259.9
[M+NH4]+ 690.42252 250.3
[M+K]+ 711.35186 248.2
[M+H-H2O]+ 655.38596 244.0
[M+HCOO]- 717.38690 256.8
[M+CH3COO]- 731.40255 284.4
[M+Na-2H]- 693.36337 250.2
[M]+ 672.38815 250.3
[M]- 672.38925 250.3
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.