CID 496990

Schembl31069049

Structural Information

Molecular Formula
C31H47NO6
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5CN(C[C@@H]([C@H](O5)C)OC)CC(=C)C
InChI
InChI=1S/C31H47NO6/c1-18(2)13-32-14-26(36-7)21(6)38-27(15-32)37-17-30-12-23-20(5)8-9-24(23)29(16-33)11-22(30)10-25(19(3)4)31(29,30)28(34)35/h10,16,19-24,26-27H,1,8-9,11-15,17H2,2-7H3,(H,34,35)/t20-,21-,22?,23-,24-,26+,27-,29?,30?,31+/m1/s1
InChIKey
FAMUAGNIMLXSDR-IBYIGXAMSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-(2-methylprop-2-enyl)-1,4-oxazepan-2-yl]oxymethyl]-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

2
References

1
Patents

529.34033 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.34761 228.5
[M+Na]+ 552.32955 230.7
[M-H]- 528.33305 234.1
[M+NH4]+ 547.37415 243.9
[M+K]+ 568.30349 227.5
[M+H-H2O]+ 512.33759 224.9
[M+HCOO]- 574.33853 231.8
[M+CH3COO]- 588.35418 248.3
[M+Na-2H]- 550.31500 219.4
[M]+ 529.33978 228.0
[M]- 529.34088 228.0
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.