CID 118753425

Chembl3542274

Structural Information

Molecular Formula
C30H46O6
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(C[C@@H]([C@@]6([C@H]4CC(CC6)(C)C)CO5)O)C(=O)O)C)(C)CO)O
InChI
InChI=1S/C30H46O6/c1-24(2)12-13-28-17-36-30(20(28)14-24)11-7-19-25(3)9-8-21(32)26(4,16-31)18(25)6-10-27(19,5)29(30,23(34)35)15-22(28)33/h7,11,18-22,31-33H,6,8-10,12-17H2,1-5H3,(H,34,35)/t18-,19-,20-,21+,22+,25+,26+,27-,28-,29-,30+/m1/s1
InChIKey
DTPHURDVMCZDLM-CRHPDMSDSA-N
Compound name
(1S,2S,4R,5R,8R,9R,10S,13S,14R,17S,18R)-2,10-dihydroxy-9-(hydroxymethyl)-5,9,13,20,20-pentamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracos-15-ene-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

502.32944 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.33672 218.6
[M+Na]+ 525.31866 224.1
[M-H]- 501.32216 219.6
[M+NH4]+ 520.36326 240.0
[M+K]+ 541.29260 219.4
[M+H-H2O]+ 485.32670 210.3
[M+HCOO]- 547.32764 212.8
[M+CH3COO]- 561.34329 222.7
[M+Na-2H]- 523.30411 219.6
[M]+ 502.32889 213.7
[M]- 502.32999 213.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.