CID 71468011

Hydroxy-methyl-(1-oxoisochroman-5-yl)[?]dione

Structural Information

Molecular Formula
C29H26O9
SMILES
CC1[C@@]23C=C4COC(=O)C5=C4[C@H]([C@@H]2C[C@@H](O1)C6=C3CCOC6=O)[C@H](O[C@@H]5O)C7=C8CCOC(=O)C8=CC=C7
InChI
InChI=1S/C29H26O9/c1-12-29-10-13-11-36-27(32)23-20(13)22(18(29)9-19(37-12)21-17(29)6-8-35-26(21)31)24(38-28(23)33)15-3-2-4-16-14(15)5-7-34-25(16)30/h2-4,10,12,18-19,22,24,28,33H,5-9,11H2,1H3/t12?,18-,19+,22-,24+,28-,29+/m0/s1
InChIKey
SWSDTYXWCDJISS-FHFKHMOMSA-N
Compound name
(1R,8S,10S,11S,12S,14R)-8-hydroxy-21-methyl-10-(1-oxo-3,4-dihydroisochromen-5-yl)-5,9,17,22-tetraoxahexacyclo[12.6.2.13,7.01,12.015,20.011,23]tricosa-2,7(23),15(20)-triene-6,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.15765 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.16493 202.5
[M+Na]+ 541.14687 203.7
[M-H]- 517.15037 208.4
[M+NH4]+ 536.19147 208.4
[M+K]+ 557.12081 206.7
[M+H-H2O]+ 501.15491 186.5
[M+HCOO]- 563.15585 193.5
[M+CH3COO]- 577.17150 206.0
[M+Na-2H]- 539.13232 206.3
[M]+ 518.15710 203.3
[M]- 518.15820 203.3
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

No patent data available for this compound.