PubChemLite - Longipedumin a (C31H32O8)

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)/C=C/C5=CC=CC=C5)OCO4)OC)O)OC)OC

InChI

InChI=1S/C31H32O8/c1-17-13-20-14-22(34-3)29(35-4)27(33)25(20)26-21(15-23-30(31(26)36-5)38-16-37-23)28(18(17)2)39-24(32)12-11-19-9-7-6-8-10-19/h6-12,14-15,17-18,28,33H,13,16H2,1-5H3/b12-11+/t17-,18-,28-/m1/s1

InChIKey

MWCNCFCBBXKOCI-CMTGZUNTSA-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] (E)-3-phenylprop-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]+	533.21698	211.4
[M+Na]+	555.19892	215.7
[M-H]-	531.20242	215.5
[M+NH4]+	550.24352	214.4
[M+K]+	571.17286	215.5
[M+H-H2O]+	515.20696	205.8
[M+HCOO]-	577.20790	215.7
[M+CH3COO]-	591.22355	251.4
[M+Na-2H]-	553.18437	205.7
[M]+	532.20915	214.6
[M]-	532.21025	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.21698

211.4

[M+Na]+

555.19892

215.7

[M-H]-

531.20242

215.5

[M+NH4]+

550.24352

214.4

[M+K]+

571.17286

215.5

[M+H-H2O]+

515.20696

205.8

[M+HCOO]-

577.20790

215.7

[M+CH3COO]-

591.22355

251.4

[M+Na-2H]-

553.18437

205.7

[M]+

532.20915

214.6

[M]-

532.21025

214.6

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

Longipedumin a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe