CID 16142

Calotropin

Structural Information

Molecular Formula
C29H40O9
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(CC[C@@H]6C7=CC(=O)OC7)O)C)O)O
InChI
InChI=1S/C29H40O9/c1-15-9-23(31)29(34)25(36-15)37-21-11-17-3-4-20-19(27(17,14-30)12-22(21)38-29)5-7-26(2)18(6-8-28(20,26)33)16-10-24(32)35-13-16/h10,14-15,17-23,25,31,33-34H,3-9,11-13H2,1-2H3/t15-,17+,18-,19+,20-,21-,22-,23+,25+,26-,27-,28+,29+/m1/s1
InChIKey
OWPWFVVPBYFKBG-NYVHBPEFSA-N
Compound name
(1S,3R,5S,7R,9S,10S,12R,14R,15S,18R,19R,22S,23R)-9,10,22-trihydroxy-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
6
Annotation Hits

26
References

239
Patents

532.2672 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.27448 217.8
[M+Na]+ 555.25642 221.5
[M-H]- 531.25992 223.7
[M+NH4]+ 550.30102 231.0
[M+K]+ 571.23036 220.5
[M+H-H2O]+ 515.26446 211.8
[M+HCOO]- 577.26540 210.5
[M+CH3COO]- 591.28105 222.1
[M+Na-2H]- 553.24187 215.9
[M]+ 532.26665 213.3
[M]- 532.26775 213.3
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