CID 497752

Chembl295348

Structural Information

Molecular Formula
C34H47NO6
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=CC=CC=C6
InChI
InChI=1S/C34H47NO6/c1-21(2)28-13-25-14-32(19-36)27-12-11-22(3)26(27)15-33(25,34(28,32)31(37)38)20-40-30-18-35(16-24-9-7-6-8-10-24)17-29(39-5)23(4)41-30/h6-10,13,19,21-23,25-27,29-30H,11-12,14-18,20H2,1-5H3,(H,37,38)/t22-,23-,25?,26-,27-,29+,30-,32?,33?,34?/m1/s1
InChIKey
NSBLPNDDVHSZRW-BDJKCKJUSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-benzyl-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

565.34033 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 566.34761 238.6
[M+Na]+ 588.32955 240.9
[M-H]- 564.33305 247.5
[M+NH4]+ 583.37415 252.3
[M+K]+ 604.30349 237.4
[M+H-H2O]+ 548.33759 232.6
[M+HCOO]- 610.33853 243.2
[M+CH3COO]- 624.35418 243.2
[M+Na-2H]- 586.31500 229.6
[M]+ 565.33978 237.9
[M]- 565.34088 237.9
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.