CID 442584

Carlinoside

Structural Information

Molecular Formula
C26H28O15
SMILES
C1[C@@H]([C@@H]([C@H]([C@@H](O1)C2=C3C(=C(C(=C2O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C(=O)C=C(O3)C5=CC(=C(C=C5)O)O)O)O)O
InChI
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)15-19(34)14-10(30)4-12(7-1-2-8(28)9(29)3-7)40-24(14)16(20(15)35)25-22(37)17(32)11(31)6-39-25/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
InChIKey
XBGYTZHKGMCEGE-VYUBKLCTSA-N
Compound name
2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-8-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

157
Patents

580.1428 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 581.15008 228.5
[M+Na]+ 603.13202 232.7
[M-H]- 579.13552 224.0
[M+NH4]+ 598.17662 230.2
[M+K]+ 619.10596 229.8
[M+H-H2O]+ 563.14006 221.9
[M+HCOO]- 625.14100 232.2
[M+CH3COO]- 639.15665 236.4
[M+Na-2H]- 601.11747 252.5
[M]+ 580.14225 238.4
[M]- 580.14335 238.4
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

patents stripe