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]+ 503.336716 218.6
[M+Na]+ 525.318658 224.1
[M-H]- 501.322164 219.6
[M+NH4]+ 520.363263 240.0
[M+K]+ 541.292598 219.4
[M+H-H2O]+ 485.326700 210.3
[M+HCOO]- 547.327641 212.8
[M+CH3COO]- 561.343291 222.7
[M+Na-2H]- 523.304106 219.6
[M]+ 502.32889142 213.7
[M]- 502.32998858 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.