PubChemLite - Physalin l (C28H32O10)

Structural Information

Molecular Formula

SMILES

CC1C(=O)OC2CC1(C3C(=O)C4(C5C(CCC6(C3(C2(OC6=O)C)O4)O)C7(C(=O)CC=CC7=CC5O)C)O)C

InChI

InChI=1S/C28H32O10/c1-12-21(32)36-17-11-23(12,2)19-20(31)27(35)18-14(24(3)13(10-15(18)29)6-5-7-16(24)30)8-9-26(34)22(33)37-25(17,4)28(19,26)38-27/h5-6,10,12,14-15,17-19,29,34-35H,7-9,11H2,1-4H3

InChIKey

CUSXWWXXAPEFHY-UHFFFAOYSA-N

Compound name

5,7,18-trihydroxy-1,14,21,25-tetramethyl-4,20,23-trioxaheptacyclo[20.3.1.12,5.03,18.03,21.06,15.09,14]heptacosa-8,10-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]+	529.20678	251.4
[M+Na]+	551.18872	256.1
[M-H]-	527.19222	251.7
[M+NH4]+	546.23332	259.3
[M+K]+	567.16266	254.3
[M+H-H2O]+	511.19676	245.5
[M+HCOO]-	573.19770	246.3
[M+CH3COO]-	587.21335	249.2
[M+Na-2H]-	549.17417	243.8
[M]+	528.19895	251.1
[M]-	528.20005	251.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.20678

251.4

[M+Na]+

551.18872

256.1

[M-H]-

527.19222

251.7

[M+NH4]+

546.23332

259.3

[M+K]+

567.16266

254.3

[M+H-H2O]+

511.19676

245.5

[M+HCOO]-

573.19770

246.3

[M+CH3COO]-

587.21335

249.2

[M+Na-2H]-

549.17417

243.8

[M]+

528.19895

251.1

[M]-

528.20005

251.1

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

Physalin l

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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