CID 497764

Chembl295276

Structural Information

Molecular Formula
C30H43Cl2NO6
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(Cl)Cl
InChI
InChI=1S/C30H43Cl2NO6/c1-17(2)23-10-20-11-28(15-34)22-7-6-18(3)21(22)12-29(20,30(23,28)27(35)36)16-38-26-14-33(9-8-25(31)32)13-24(37-5)19(4)39-26/h8,10,15,17-22,24,26H,6-7,9,11-14,16H2,1-5H3,(H,35,36)/t18-,19-,20?,21-,22-,24+,26-,28?,29?,30?/m1/s1
InChIKey
FACSIPDHPIWZCG-ZDOFEYDCSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-(3,3-dichloroprop-2-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

583.24677 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.25405 235.2
[M+Na]+ 606.23599 240.6
[M-H]- 582.23949 240.5
[M+NH4]+ 601.28059 250.4
[M+K]+ 622.20993 235.4
[M+H-H2O]+ 566.24403 231.5
[M+HCOO]- 628.24497 231.2
[M+CH3COO]- 642.26062 251.0
[M+Na-2H]- 604.22144 226.2
[M]+ 583.24622 237.4
[M]- 583.24732 237.4
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.