CID 135815444

Nsc-77038

Structural Information

Molecular Formula
C22H20O10
SMILES
C[C@@H]1[C@]2([C@@H](C[C@@H](O1)C3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(O[C@@H]6[C@H]5OC(=O)C6)C)O)O)O
InChI
InChI=1S/C22H20O10/c1-5-11-15(21-8(30-5)4-10(24)32-21)19(27)13-14(17(11)25)20(28)16-12(18(13)26)7-3-9(23)22(16,29)6(2)31-7/h5-9,21,23,26,28-29H,3-4H2,1-2H3/t5?,6-,7-,8+,9-,21-,22-/m1/s1
InChIKey
QBQXQYSJPWXZJL-NWVAQQJZSA-N
Compound name
(1R,7S,11S,19S,20R,23R)-3,17,19,23-tetrahydroxy-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
2
Annotation Hits

51
References

203
Patents

444.10565 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.11293 190.7
[M+Na]+ 467.09487 196.6
[M-H]- 443.09837 190.1
[M+NH4]+ 462.13947 204.0
[M+K]+ 483.06881 196.9
[M+H-H2O]+ 427.10291 184.4
[M+HCOO]- 489.10385 185.7
[M+CH3COO]- 503.11950 196.8
[M+Na-2H]- 465.08032 195.4
[M]+ 444.10510 196.5
[M]- 444.10620 196.5
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.