CID 25229664

F-14512

Structural Information

Molecular Formula
C33H47N5O8
SMILES
COC1=CC(=CC(=C1O)OC)[C@H]2[C@@H]3[C@H](COC3=O)[C@@H](C4=CC5=C(C=C24)OCO5)NC(=O)CNCCCNCCCCNCCCN
InChI
InChI=1S/C33H47N5O8/c1-42-26-13-20(14-27(43-2)32(26)40)29-21-15-24-25(46-19-45-24)16-22(21)31(23-18-44-33(41)30(23)29)38-28(39)17-37-12-6-11-36-9-4-3-8-35-10-5-7-34/h13-16,23,29-31,35-37,40H,3-12,17-19,34H2,1-2H3,(H,38,39)/t23-,29+,30-,31+/m0/s1
InChIKey
NUZMJDHDPVKFJN-TYDXHICZSA-N
Compound name
N-[(5S,5aS,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-8-oxo-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-5-yl]-2-[3-[4-(3-aminopropylamino)butylamino]propylamino]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

641.34247 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.34975 260.6
[M+Na]+ 664.33169 260.7
[M+NH4]+ 659.37629 261.9
[M+K]+ 680.30563 258.6
[M-H]- 640.33519 266.9
[M+Na-2H]- 662.31714 266.5
[M]+ 641.34192 261.8
[M]- 641.34302 261.8
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

patents stripe