CID 51041528

Combretic acid b

Structural Information

Molecular Formula
C32H50O6
SMILES
C[C@H](CC[C@@H](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/c1-18(2)22(34)9-8-19(3)21-10-12-29(6)26-23(38-20(4)33)16-24-30(7,27(36)37)25(35)11-13-31(24)17-32(26,31)15-14-28(21,29)5/h19,21-26,34-35H,1,8-17H2,2-7H3,(H,36,37)/t19-,21-,22+,23+,24+,25+,26+,28-,29+,30+,31-,32+/m1/s1
InChIKey
PYMOVAUYBLDWHR-OFMKDZFSSA-N
Compound name
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-6-hydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-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

1
References

3
Patents

530.3607 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 531.36798 222.5
[M+Na]+ 553.34992 224.7
[M-H]- 529.35342 223.0
[M+NH4]+ 548.39452 235.3
[M+K]+ 569.32386 222.7
[M+H-H2O]+ 513.35796 222.2
[M+HCOO]- 575.35890 217.4
[M+CH3COO]- 589.37455 247.1
[M+Na-2H]- 551.33537 217.2
[M]+ 530.36015 223.4
[M]- 530.36125 223.4
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

patents stripe