CID 51041527

1268242-90-5

Structural Information

Molecular Formula
C32H50O6
SMILES
C[C@H](C/C=C/C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2[C@H](C[C@@H]5[C@]3(C4)CC[C@@H]([C@@]5(C)C(=O)O)O)OC(=O)C)C)C
InChI
InChI=1S/C32H50O6/c1-19(9-8-12-27(3,4)37)21-10-13-29(6)25-22(38-20(2)33)17-23-30(7,26(35)36)24(34)11-14-31(23)18-32(25,31)16-15-28(21,29)5/h8,12,19,21-25,34,37H,9-11,13-18H2,1-7H3,(H,35,36)/b12-8+/t19-,21-,22+,23+,24+,25+,28-,29+,30+,31-,32+/m1/s1
InChIKey
WXNIFHRIHUQKMQ-JXAGPYDFSA-N
Compound name
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(E,2R)-6-hydroxy-6-methylhept-4-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecane-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

530.3607 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 224.5
[M+Na]+ 553.34992 227.5
[M-H]- 529.35342 225.2
[M+NH4]+ 548.39452 237.5
[M+K]+ 569.32386 225.2
[M+H-H2O]+ 513.35796 224.2
[M+HCOO]- 575.35890 219.7
[M+CH3COO]- 589.37455 245.2
[M+Na-2H]- 551.33537 222.8
[M]+ 530.36015 226.1
[M]- 530.36125 226.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.