CID 497763

Chembl295129

Structural Information

Molecular Formula
C32H49NO6
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)CC=C(C)C
InChI
InChI=1S/C32H49NO6/c1-19(2)10-11-33-15-27(37-7)22(6)39-28(16-33)38-18-31-14-24-21(5)8-9-25(24)30(17-34)13-23(31)12-26(20(3)4)32(30,31)29(35)36/h10,12,17,20-25,27-28H,8-9,11,13-16,18H2,1-7H3,(H,35,36)/t21-,22-,23?,24-,25-,27+,28-,30?,31?,32?/m1/s1
InChIKey
GTQWVIFGGQXDIK-JKQKZDJLSA-N
Compound name
(4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-methoxy-7-methyl-4-(3-methylbut-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

1
References

0
Patents

543.356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.36328 232.7
[M+Na]+ 566.34522 234.5
[M-H]- 542.34872 238.2
[M+NH4]+ 561.38982 247.7
[M+K]+ 582.31916 231.2
[M+H-H2O]+ 526.35326 229.0
[M+HCOO]- 588.35420 235.8
[M+CH3COO]- 602.36985 250.3
[M+Na-2H]- 564.33067 223.1
[M]+ 543.35545 232.4
[M]- 543.35655 232.4
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.