CID 102148799

Clematine

Structural Information

Molecular Formula
C28H34O15
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=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O)O
InChI
InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-16(42-18(20)7-12)11-3-4-13(29)17(5-11)38-2/h3-7,10,16,19,21-30,32-37H,8-9H2,1-2H3/t10-,16?,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
InChIKey
APSNPMVGBGZYAJ-ATDINVGTSA-N
Compound name
5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-7-[(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]oxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.18976 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.19704 239.0
[M+Na]+ 633.17898 241.7
[M-H]- 609.18248 233.5
[M+NH4]+ 628.22358 239.7
[M+K]+ 649.15292 238.1
[M+H-H2O]+ 593.18702 231.6
[M+HCOO]- 655.18796 241.6
[M+CH3COO]- 669.20361 245.6
[M+Na-2H]- 631.16443 262.3
[M]+ 610.18921 245.7
[M]- 610.19031 245.7
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.