CID 499914

Chembl443855

Structural Information

Molecular Formula
C31H44ClNO7
SMILES
C[C@@H]1CC[C@@H]2[C@@H]1CC3(C4CC2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO[C@H]5[C@H](CN(C[C@H](O5)C)CC(=C)Cl)OC(=O)C
InChI
InChI=1S/C31H44ClNO7/c1-17(2)25-9-22-10-29(15-34)24-8-7-18(3)23(24)11-30(22,31(25,29)28(36)37)16-38-27-26(40-21(6)35)14-33(12-19(4)32)13-20(5)39-27/h9,15,17-18,20,22-24,26-27H,4,7-8,10-14,16H2,1-3,5-6H3,(H,36,37)/t18-,20-,22?,23-,24-,26+,27-,29?,30?,31+/m1/s1
InChIKey
DLDIMRPCSSOURI-FSEFZYNFSA-N
Compound name
(1R,4R,5R,8R)-2-[[(2R,6S,7R)-6-acetyloxy-4-(2-chloroprop-2-enyl)-2-methyl-1,4-oxazepan-7-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

577.28064 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.28792 234.6
[M+Na]+ 600.26986 238.0
[M-H]- 576.27336 240.3
[M+NH4]+ 595.31446 249.1
[M+K]+ 616.24380 234.7
[M+H-H2O]+ 560.27790 231.8
[M+HCOO]- 622.27884 233.7
[M+CH3COO]- 636.29449 253.0
[M+Na-2H]- 598.25531 225.3
[M]+ 577.28009 236.3
[M]- 577.28119 236.3
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.