CID 499876

Chembl329435

Structural Information

Molecular Formula
C31H45N3O6
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)CCC6=NC=CN6)O
InChI
InChI=1S/C31H45N3O6/c1-18(2)24-11-21-12-29(16-35)23-6-5-19(3)22(23)13-30(21,31(24,29)28(37)38)17-39-27-25(36)15-34(14-20(4)40-27)10-7-26-32-8-9-33-26/h8-9,11,16,18-23,25,27,36H,5-7,10,12-15,17H2,1-4H3,(H,32,33)(H,37,38)/t19-,20-,21?,22-,23-,25+,27-,29?,30?,31+/m1/s1
InChIKey
QUSDIVMZLCSYLH-SOTFNFOWSA-N
Compound name
(1R,4R,5R,8R)-9-formyl-2-[[(2R,6S,7R)-6-hydroxy-4-[2-(1H-imidazol-2-yl)ethyl]-2-methyl-1,4-oxazepan-7-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

555.3308 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 556.33808 233.0
[M+Na]+ 578.32002 235.4
[M-H]- 554.32352 238.6
[M+NH4]+ 573.36462 245.1
[M+K]+ 594.29396 231.4
[M+H-H2O]+ 538.32806 226.6
[M+HCOO]- 600.32900 234.7
[M+CH3COO]- 614.34465 236.6
[M+Na-2H]- 576.30547 222.4
[M]+ 555.33025 230.6
[M]- 555.33135 230.6
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.