PubChemLite - Longipedunin c (C29H30O8)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CC2=CC(=C(C(=C2C3=C(C4=C(C=C3[C@@H]([C@@H]1C)OC(=O)C5=CC=CC=C5)OCO4)OC)O)OC)OC

InChI

InChI=1S/C29H30O8/c1-15-11-18-12-20(32-3)26(33-4)24(30)22(18)23-19(13-21-27(28(23)34-5)36-14-35-21)25(16(15)2)37-29(31)17-9-7-6-8-10-17/h6-10,12-13,15-16,25,30H,11,14H2,1-5H3/t15-,16-,25-/m1/s1

InChIKey

IPBBTFKVCWRSIK-WHEFHEQHSA-N

Compound name

[(9R,10R,11R)-3-hydroxy-4,5,19-trimethoxy-9,10-dimethyl-15,17-dioxatetracyclo[10.7.0.02,7.014,18]nonadeca-1(19),2,4,6,12,14(18)-hexaen-11-yl] 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]+	507.20134	207.3
[M+Na]+	529.18328	211.9
[M-H]-	505.18678	211.5
[M+NH4]+	524.22788	210.8
[M+K]+	545.15722	212.1
[M+H-H2O]+	489.19132	201.9
[M+HCOO]-	551.19226	211.9
[M+CH3COO]-	565.20791	209.1
[M+Na-2H]-	527.16873	202.1
[M]+	506.19351	210.6
[M]-	506.19461	210.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

507.20134

207.3

[M+Na]+

529.18328

211.9

[M-H]-

505.18678

211.5

[M+NH4]+

524.22788

210.8

[M+K]+

545.15722

212.1

[M+H-H2O]+

489.19132

201.9

[M+HCOO]-

551.19226

211.9

[M+CH3COO]-

565.20791

209.1

[M+Na-2H]-

527.16873

202.1

[M]+

506.19351

210.6

[M]-

506.19461

210.6

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

Longipedunin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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