CID 57410862

Ingenol disoxate

Structural Information

Molecular Formula
C28H37NO7
SMILES
CCC1=C(C(=NO1)CC)C(=O)O[C@H]2C(=C[C@@]34[C@@]2([C@@H](C(=C[C@H](C3=O)[C@H]5[C@H](C5(C)C)C[C@H]4C)CO)O)O)C
InChI
InChI=1S/C28H37NO7/c1-7-18-20(19(8-2)36-29-18)25(33)35-24-13(3)11-27-14(4)9-17-21(26(17,5)6)16(23(27)32)10-15(12-30)22(31)28(24,27)34/h10-11,14,16-17,21-22,24,30-31,34H,7-9,12H2,1-6H3/t14-,16+,17-,21+,22-,24+,27+,28+/m1/s1
InChIKey
GLIUZQUNUNICGS-XUBYYPQFSA-N
Compound name
[(1S,4S,5S,6R,9S,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 3,5-diethyl-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

31
Patents

499.257 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.26428 208.3
[M+Na]+ 522.24622 217.6
[M-H]- 498.24972 216.0
[M+NH4]+ 517.29082 217.8
[M+K]+ 538.22016 214.5
[M+H-H2O]+ 482.25426 206.7
[M+HCOO]- 544.25520 214.1
[M+CH3COO]- 558.27085 241.4
[M+Na-2H]- 520.23167 205.7
[M]+ 499.25645 213.2
[M]- 499.25755 213.2
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