CID 497769

Chembl47754

Structural Information

Molecular Formula
C34H51NO6
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)CC6=CCCCC6
InChI
InChI=1S/C34H51NO6/c1-21(2)28-13-25-14-32(19-36)27-12-11-22(3)26(27)15-33(25,34(28,32)31(37)38)20-40-30-18-35(16-24-9-7-6-8-10-24)17-29(39-5)23(4)41-30/h9,13,19,21-23,25-27,29-30H,6-8,10-12,14-18,20H2,1-5H3,(H,37,38)/t22-,23-,25?,26-,27-,29+,30-,32?,33?,34?/m1/s1
InChIKey
APDLYIJTTYINPR-BDJKCKJUSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-(cyclohexen-1-ylmethyl)-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

569.37164 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.37892 239.7
[M+Na]+ 592.36086 240.2
[M-H]- 568.36436 247.5
[M+NH4]+ 587.40546 253.0
[M+K]+ 608.33480 236.5
[M+H-H2O]+ 552.36890 233.8
[M+HCOO]- 614.36984 241.4
[M+CH3COO]- 628.38549 243.2
[M+Na-2H]- 590.34631 229.1
[M]+ 569.37109 236.2
[M]- 569.37219 236.2
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.