Schembl1072673 (C23H28O11)

Structural Information

Molecular Formula

SMILES

CC12CC3(C4C(C1(C4C(O2)O3)OC5C(C(C(C(O5)CO)O)O)O)COC(=O)C6=CC=CC=C6)O

InChI

InChI=1S/C23H28O11/c1-21-9-22(29)13-11(8-30-18(28)10-5-3-2-4-6-10)23(21,14(13)19(32-21)33-22)34-20-17(27)16(26)15(25)12(7-24)31-20/h2-6,11-17,19-20,24-27,29H,7-9H2,1H3

InChIKey

DNODDECDJSYUMN-UHFFFAOYSA-N

Compound name

[6-hydroxy-8-methyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-9,10-dioxatetracyclo[4.3.1.02,5.03,8]decan-4-yl]methyl benzoate

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]+	481.170426	202.7
[M+Na]+	503.152368	201.8
[M-H]-	479.155874	203.5
[M+NH4]+	498.196973	211.2
[M+K]+	519.126308	207.0
[M+H-H2O]+	463.160410	193.9
[M+HCOO]-	525.161351	197.0
[M+CH3COO]-	539.177001	206.7
[M+Na-2H]-	501.137816	206.8
[M]+	480.16260142	219.3
[M]-	480.16369858	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.170426

202.7

[M+Na]+

503.152368

201.8

[M-H]-

479.155874

203.5

[M+NH4]+

498.196973

211.2

[M+K]+

519.126308

207.0

[M+H-H2O]+

463.160410

193.9

[M+HCOO]-

525.161351

197.0

[M+CH3COO]-

539.177001

206.7

[M+Na-2H]-

501.137816

206.8

[M]+

480.16260142

219.3

[M]-

480.16369858

219.3

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

Schembl1072673

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe