CID 497762

Chembl49825

Structural Information

Molecular Formula
C31H47NO6
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)CCC=C
InChI
InChI=1S/C31H47NO6/c1-7-8-11-32-15-26(36-6)21(5)38-27(16-32)37-18-30-14-23-20(4)9-10-24(23)29(17-33)13-22(30)12-25(19(2)3)31(29,30)28(34)35/h7,12,17,19-24,26-27H,1,8-11,13-16,18H2,2-6H3,(H,34,35)/t20-,21-,22?,23-,24-,26+,27-,29?,30?,31?/m1/s1
InChIKey
HQLLSAYIDDQPQW-LKPMZNESSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-but-3-enyl-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

529.34033 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.34761 229.2
[M+Na]+ 552.32955 231.7
[M-H]- 528.33305 234.8
[M+NH4]+ 547.37415 244.7
[M+K]+ 568.30349 227.8
[M+H-H2O]+ 512.33759 225.1
[M+HCOO]- 574.33853 233.5
[M+CH3COO]- 588.35418 247.4
[M+Na-2H]- 550.31500 220.9
[M]+ 529.33978 229.2
[M]- 529.34088 229.2
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.