CID 3037887

115016-16-5

Structural Information

Molecular Formula
C24H25NO8
SMILES
C[C@@H]1C2=C([C@@H]3[C@H](O1)CC(=O)O3)C(=O)C4=C5[C@@H]6C[C@@H]([C@H]([C@](C5=CC(=C4C2=O)O)(O6)C)O)N(C)C
InChI
InChI=1S/C24H25NO8/c1-8-15-19(22-13(31-8)7-14(27)32-22)21(29)18-16-9(5-11(26)17(18)20(15)28)24(2)23(30)10(25(3)4)6-12(16)33-24/h5,8,10,12-13,22-23,26,30H,6-7H2,1-4H3/t8-,10+,12+,13-,22+,23-,24+/m1/s1
InChIKey
JZGRDBGLULKCDD-HCHMXPTKSA-N
Compound name
(1S,6R,10R,12R,19S,20R,21S)-21-(dimethylamino)-16,20-dihydroxy-12,19-dimethyl-7,11,23-trioxahexacyclo[17.3.1.02,18.03,15.05,13.06,10]tricosa-2,5(13),15,17-tetraene-4,8,14-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

455.15802 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16530 200.6
[M+Na]+ 478.14724 208.9
[M-H]- 454.15074 207.6
[M+NH4]+ 473.19184 215.6
[M+K]+ 494.12118 208.2
[M+H-H2O]+ 438.15528 197.1
[M+HCOO]- 500.15622 205.6
[M+CH3COO]- 514.17187 209.3
[M+Na-2H]- 476.13269 200.2
[M]+ 455.15747 205.6
[M]- 455.15857 205.6
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

No patent data available for this compound.