PubChemLite - Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside) (C34H30O14)

Structural Information

Molecular Formula

SMILES

CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)OC(=O)C)OC(=O)C)OC(=O)/C=C/C5=CC=C(C=C5)O

InChI

InChI=1S/C34H30O14/c1-16-29(47-26(41)13-6-19-4-9-21(37)10-5-19)32(44-17(2)35)33(45-18(3)36)34(43-16)48-31-28(42)27-24(40)14-23(39)15-25(27)46-30(31)20-7-11-22(38)12-8-20/h4-16,29,32-34,37-40H,1-3H3/b13-6+

InChIKey

NEYRFFHYUHAXKD-AWNIVKPZSA-N

Compound name

[4,5-diacetyloxy-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-2-methyloxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	663.17088	250.4
[M+Na]+	685.15282	255.2
[M-H]-	661.15632	250.4
[M+NH4]+	680.19742	244.4
[M+K]+	701.12676	256.9
[M+H-H2O]+	645.16086	237.3
[M+HCOO]-	707.16180	254.4
[M+CH3COO]-	721.17745	270.1
[M+Na-2H]-	683.13827	272.2
[M]+	662.16305	269.9
[M]-	662.16415	269.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

663.17088

250.4

[M+Na]+

685.15282

255.2

[M-H]-

661.15632

250.4

[M+NH4]+

680.19742

244.4

[M+K]+

701.12676

256.9

[M+H-H2O]+

645.16086

237.3

[M+HCOO]-

707.16180

254.4

[M+CH3COO]-

721.17745

270.1

[M+Na-2H]-

683.13827

272.2

[M]+

662.16305

269.9

[M]-

662.16415

269.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Kaempferol 3-(2'',3''-diacetyl-4''-p-coumaroylrhamnoside)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe