CID 3011632

Chembl468668

Structural Information

Molecular Formula
C32H48O4
SMILES
C[C@H](CCC(=C)C(C)C)[C@H]1CC=C2[C@@]1([C@H]([C@@H](C3=C2CC[C@@H]4[C@@]3(C[C@H]5[C@@H](C4(C)C)O5)C)O)OC(=O)C)C
InChI
InChI=1S/C32H48O4/c1-17(2)18(3)10-11-19(4)22-13-14-23-21-12-15-25-30(6,7)28-24(36-28)16-31(25,8)26(21)27(34)29(32(22,23)9)35-20(5)33/h14,17,19,22,24-25,27-29,34H,3,10-13,15-16H2,1-2,4-9H3/t19-,22-,24+,25+,27-,28+,29+,31+,32-/m1/s1
InChIKey
PRGJYRHJMFJXSW-KUHDHTCPSA-N
Compound name
[(2S,4S,6R,8R,15R,16R,17R,18R)-18-hydroxy-2,7,7,16-tetramethyl-15-[(2R)-6-methyl-5-methylideneheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadeca-1(11),12-dien-17-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

496.35526 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 497.36254 220.3
[M+Na]+ 519.34448 225.6
[M-H]- 495.34798 224.1
[M+NH4]+ 514.38908 232.4
[M+K]+ 535.31842 222.0
[M+H-H2O]+ 479.35252 216.7
[M+HCOO]- 541.35346 220.1
[M+CH3COO]- 555.36911 249.4
[M+Na-2H]- 517.32993 214.5
[M]+ 496.35471 224.7
[M]- 496.35581 224.7
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.