CID 15118545

15beta-hydroxycalotropin

Structural Information

Molecular Formula
C29H40O10
SMILES
C[C@@H]1C[C@@H]([C@]2([C@@H](O1)O[C@@H]3C[C@@H]4CC[C@@H]5[C@@H]([C@]4(C[C@H]3O2)C=O)CC[C@]6([C@@]5([C@@H](C[C@@H]6C7=CC(=O)OC7)O)O)C)O)O
InChI
InChI=1S/C29H40O10/c1-14-7-23(32)29(35)25(37-14)38-20-9-16-3-4-18-17(27(16,13-30)11-21(20)39-29)5-6-26(2)19(10-22(31)28(18,26)34)15-8-24(33)36-12-15/h8,13-14,16-23,25,31-32,34-35H,3-7,9-12H2,1-2H3/t14-,16+,17+,18-,19-,20-,21-,22-,23+,25+,26-,27-,28-,29+/m1/s1
InChIKey
ZABRUXSLNOYHLJ-QQIHNUQVSA-N
Compound name
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,21R,22S,23R)-9,10,21,22-tetrahydroxy-7,18-dimethyl-19-(5-oxo-2H-furan-3-yl)-4,6,11-trioxahexacyclo[12.11.0.03,12.05,10.015,23.018,22]pentacosane-14-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

548.26215 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.26943 220.8
[M+Na]+ 571.25137 224.6
[M-H]- 547.25487 225.7
[M+NH4]+ 566.29597 232.8
[M+K]+ 587.22531 224.0
[M+H-H2O]+ 531.25941 215.8
[M+HCOO]- 593.26035 212.0
[M+CH3COO]- 607.27600 224.6
[M+Na-2H]- 569.23682 219.1
[M]+ 548.26160 217.0
[M]- 548.26270 217.0
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