PubChemLite - Pedunculagin (C34H24O22)

Structural Information

Molecular Formula

SMILES

C1C2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O

InChI

InChI=1S/C34H24O22/c35-10-1-6-15(23(43)19(10)39)16-7(2-11(36)20(40)24(16)44)31(48)54-27-14(5-52-30(6)47)53-34(51)29-28(27)55-32(49)8-3-12(37)21(41)25(45)17(8)18-9(33(50)56-29)4-13(38)22(42)26(18)46/h1-4,14,27-29,34-46,51H,5H2

InChIKey

IYMHVUYNBVWXKH-UHFFFAOYSA-N

Compound name

7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone

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]+	785.08318	263.4
[M+Na]+	807.06512	265.4
[M+NH4]+	802.10972	264.8
[M+K]+	823.03906	273.7
[M-H]-	783.06862	260.0
[M+Na-2H]-	805.05057	283.7
[M]+	784.07535	263.3
[M]-	784.07645	263.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

785.08318

263.4

[M+Na]+

807.06512

265.4

[M+NH4]+

802.10972

264.8

[M+K]+

823.03906

273.7

[M-H]-

783.06862

260.0

[M+Na-2H]-

805.05057

283.7

[M]+

784.07535

263.3

[M]-

784.07645

263.3

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

Pedunculagin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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