CID 497768

Chembl297577

Structural Information

Molecular Formula
C30H44BrNO6
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)Br
InChI
InChI=1S/C30H44BrNO6/c1-17(2)24-9-21-10-28(15-33)23-8-7-18(3)22(23)11-29(21,30(24,28)27(34)35)16-37-26-14-32(12-19(4)31)13-25(36-6)20(5)38-26/h9,15,17-18,20-23,25-26H,4,7-8,10-14,16H2,1-3,5-6H3,(H,34,35)/t18-,20-,21?,22-,23-,25+,26-,28?,29?,30?/m1/s1
InChIKey
VGAYPHGPCJRQPA-HOMSESCUSA-N
Compound name
(4R,5R,8R)-2-[[(2R,6S,7R)-4-(2-bromoprop-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

593.2352 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.24248 237.1
[M+Na]+ 616.22442 242.1
[M-H]- 592.22792 244.9
[M+NH4]+ 611.26902 253.5
[M+K]+ 632.19836 232.9
[M+H-H2O]+ 576.23246 239.4
[M+HCOO]- 638.23340 239.6
[M+CH3COO]- 652.24905 250.5
[M+Na-2H]- 614.20987 229.4
[M]+ 593.23465 253.3
[M]- 593.23575 253.3
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.