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

literature stripe

Patent stripe

patents stripe