CID 25087698

8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-[[(2r,3r,4r,5r,6s)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one

Structural Information

Molecular Formula
C29H34O15
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C(=C4C(=C3)C(=O)C=C(O4)C5=CC=C(C=C5)OC)O)OC)O)O)O)O)O)O
InChI
InChI=1S/C29H34O15/c1-11-19(31)21(33)23(35)28(41-11)40-10-18-20(32)22(34)24(36)29(44-18)43-17-8-14-15(30)9-16(12-4-6-13(38-2)7-5-12)42-26(14)25(37)27(17)39-3/h4-9,11,18-24,28-29,31-37H,10H2,1-3H3/t11-,18+,19-,20+,21+,22-,23+,24+,28+,29+/m0/s1
InChIKey
MBRCWLXDYZVRRR-PZBAPHHGSA-N
Compound name
8-hydroxy-7-methoxy-2-(4-methoxyphenyl)-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

622.18976 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 623.19704 242.9
[M+Na]+ 645.17898 246.9
[M-H]- 621.18248 238.7
[M+NH4]+ 640.22358 244.3
[M+K]+ 661.15292 241.4
[M+H-H2O]+ 605.18702 235.4
[M+HCOO]- 667.18796 246.1
[M+CH3COO]- 681.20361 250.0
[M+Na-2H]- 643.16443 265.8
[M]+ 622.18921 252.7
[M]- 622.19031 252.7
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.