PubChemLite - Physalin c (C28H30O9)

Structural Information

Molecular Formula

SMILES

CC12CC(C3(C45C1C(=O)C(O4)(C6CC=C7CC=CC(=O)C7(C6CCC5(C(=O)O3)O)C)O)C)OC(=O)C2=C

InChI

InChI=1S/C28H30O9/c1-13-21(31)35-18-12-23(13,2)19-20(30)27(34)16-9-8-14-6-5-7-17(29)24(14,3)15(16)10-11-26(33)22(32)36-25(18,4)28(19,26)37-27/h5,7-8,15-16,18-19,33-34H,1,6,9-12H2,2-4H3

InChIKey

OZDVKLAQLVYYJW-UHFFFAOYSA-N

Compound name

5,18-dihydroxy-1,14,21-trimethyl-25-methylidene-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,11-diene-13,19,24,27-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]+	511.19628	248.9
[M+Na]+	533.17822	253.7
[M-H]-	509.18172	249.6
[M+NH4]+	528.22282	257.3
[M+K]+	549.15216	251.4
[M+H-H2O]+	493.18626	242.5
[M+HCOO]-	555.18720	244.6
[M+CH3COO]-	569.20285	247.0
[M+Na-2H]-	531.16367	241.2
[M]+	510.18845	248.1
[M]-	510.18955	248.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19628

248.9

[M+Na]+

533.17822

253.7

[M-H]-

509.18172

249.6

[M+NH4]+

528.22282

257.3

[M+K]+

549.15216

251.4

[M+H-H2O]+

493.18626

242.5

[M+HCOO]-

555.18720

244.6

[M+CH3COO]-

569.20285

247.0

[M+Na-2H]-

531.16367

241.2

[M]+

510.18845

248.1

[M]-

510.18955

248.1

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

Physalin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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