CID 136018428

Refchem:922473

Structural Information

Molecular Formula
C28H30O12
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2C[C@@H]3C4=C([C@@]2([C@H](O3)C)O)C(=C5C(=C4O)C(=O)C6=C(C5=O)[C@@H](O[C@@H]7[C@H]6OC(=O)C7)C)O)O
InChI
InChI=1S/C28H30O12/c1-8-11(29)4-5-16(37-8)39-14-6-12-18-22(28(14,35)10(3)38-12)26(34)20-19(24(18)32)25(33)21-17(23(20)31)9(2)36-13-7-15(30)40-27(13)21/h8-14,16,27,29,32,34-35H,4-7H2,1-3H3/t8-,9-,10+,11-,12+,13-,14+,16-,27+,28-/m0/s1
InChIKey
HLNZYALGGXMQQC-VHAJSWNUSA-N
Compound name
(1R,7S,11S,13S,19S,20R,23R)-3,17,19-trihydroxy-23-[(2S,5S,6S)-5-hydroxy-6-methyloxan-2-yl]oxy-13,20-dimethyl-8,12,21-trioxahexacyclo[17.2.2.02,18.04,16.06,14.07,11]tricosa-2(18),3,6(14),16-tetraene-5,9,15-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.1737 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.18098 225.4
[M+Na]+ 581.16292 225.4
[M-H]- 557.16642 219.1
[M+NH4]+ 576.20752 225.9
[M+K]+ 597.13686 229.9
[M+H-H2O]+ 541.17096 225.1
[M+HCOO]- 603.17190 228.2
[M+CH3COO]- 617.18755 232.4
[M+Na-2H]- 579.14837 242.0
[M]+ 558.17315 231.5
[M]- 558.17425 231.5
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.