CID 497760

Chembl295095

Structural Information

Molecular Formula
C35H47NO8
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2(C3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC6=CC7=C(C=C6)OCO7
InChI
InChI=1S/C35H47NO8/c1-20(2)27-11-24-12-33(17-37)26-8-6-21(3)25(26)13-34(24,35(27,33)32(38)39)18-41-31-16-36(15-30(40-5)22(4)44-31)14-23-7-9-28-29(10-23)43-19-42-28/h7,9-11,17,20-22,24-26,30-31H,6,8,12-16,18-19H2,1-5H3,(H,38,39)/t21-,22-,24?,25-,26-,30+,31-,33?,34?,35?/m1/s1
InChIKey
XDUITVJBKRVJAS-OBYLJHEOSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-(1,3-benzodioxol-5-ylmethyl)-6-methoxy-7-methyl-1,4-oxazepan-2-yl]oxymethyl]-9-formyl-5-methyl-13-propan-2-yltetracyclo[7.4.0.02,11.04,8]tridec-12-ene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

609.33014 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 610.33742 240.6
[M+Na]+ 632.31936 243.2
[M-H]- 608.32286 251.7
[M+NH4]+ 627.36396 252.5
[M+K]+ 648.29330 241.5
[M+H-H2O]+ 592.32740 238.0
[M+HCOO]- 654.32834 242.4
[M+CH3COO]- 668.34399 245.2
[M+Na-2H]- 630.30481 230.9
[M]+ 609.32959 242.8
[M]- 609.33069 242.8
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.