CID 71712659

Chembl2375488

Structural Information

Molecular Formula
C35H46O9
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C([C@H]([C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)O)CO
InChI
InChI=1S/C35H46O9/c1-6-7-8-9-13-16-26(37)44-35-27(32(35,4)5)24-18-23(19-36)29(39)34(42)25(17-20(2)28(34)38)33(24,41)21(3)30(35)43-31(40)22-14-11-10-12-15-22/h10-12,14-15,17-18,21,24-25,27,29-30,36,39,41-42H,6-9,13,16,19H2,1-5H3/t21-,24+,25+,27-,29-,30-,33-,34-,35-/m1/s1
InChIKey
QXFOVBNLMKQJFC-NNGASTTLSA-N
Compound name
[(1S,2S,6S,7R,10S,11R,13S,14R,15R)-1,6,7-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-13-octanoyloxy-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

610.3142 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.32148 234.5
[M+Na]+ 633.30342 239.6
[M-H]- 609.30692 238.6
[M+NH4]+ 628.34802 241.9
[M+K]+ 649.27736 239.4
[M+H-H2O]+ 593.31146 233.0
[M+HCOO]- 655.31240 237.3
[M+CH3COO]- 669.32805 256.0
[M+Na-2H]- 631.28887 232.1
[M]+ 610.31365 242.0
[M]- 610.31475 242.0
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.