CID 171119935

Combretic acid c

Structural Information

Molecular Formula
C32H50O7
SMILES
C[C@H](C/C=C/C(C)(C)OO)[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/C32H50O7/c1-19(9-8-12-27(3,4)39-37)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
SCYOXHOWKYCPAS-JXAGPYDFSA-N
Compound name
(1S,3R,6S,7S,8R,10S,11S,12S,15R,16R)-10-acetyloxy-15-[(E,2R)-6-hydroperoxy-6-methylhept-4-en-2-yl]-6-hydroxy-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

546.35565 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.36293 227.4
[M+Na]+ 569.34487 230.2
[M-H]- 545.34837 228.0
[M+NH4]+ 564.38947 239.8
[M+K]+ 585.31881 228.6
[M+H-H2O]+ 529.35291 227.3
[M+HCOO]- 591.35385 222.7
[M+CH3COO]- 605.36950 247.3
[M+Na-2H]- 567.33032 226.3
[M]+ 546.35510 230.6
[M]- 546.35620 230.6
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.