CID 9873332

Chembl5078905

Structural Information

Molecular Formula
C35H46O8
SMILES
CCCCCCCC(=O)O[C@@]12[C@@H](C1(C)C)[C@@H]3C=C(C[C@]4([C@H]([C@]3([C@@H]([C@H]2OC(=O)C5=CC=CC=C5)C)O)C=C(C4=O)C)O)CO
InChI
InChI=1S/C35H46O8/c1-6-7-8-9-13-16-27(37)43-35-28(32(35,4)5)25-18-23(20-36)19-33(40)26(17-21(2)29(33)38)34(25,41)22(3)30(35)42-31(39)24-14-11-10-12-15-24/h10-12,14-15,17-18,22,25-26,28,30,36,40-41H,6-9,13,16,19-20H2,1-5H3/t22-,25+,26-,28-,30-,33-,34-,35-/m1/s1
InChIKey
ZSODFQPJTVVVJG-IYRWHXEHSA-N
Compound name
[(1S,2S,6R,10S,11R,13S,14R,15R)-1,6-dihydroxy-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

2
References

0
Patents

594.3193 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 595.32658 233.4
[M+Na]+ 617.30852 238.7
[M-H]- 593.31202 238.6
[M+NH4]+ 612.35312 241.9
[M+K]+ 633.28246 237.8
[M+H-H2O]+ 577.31656 231.1
[M+HCOO]- 639.31750 237.7
[M+CH3COO]- 653.33315 254.3
[M+Na-2H]- 615.29397 231.1
[M]+ 594.31875 240.6
[M]- 594.31985 240.6
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.