PubChemLite - Isophysalin b (C28H30O9)

Structural Information

Molecular Formula

SMILES

CC12CC3C4(C56C1C(=O)C(O5)(C7CC=C8C=CCC(=O)C8(C7CCC6(C(=O)O4)O)C)OCC2C(=O)O3)C

InChI

InChI=1S/C28H30O9/c1-23-11-18-25(3)28-19(23)20(30)27(37-28,34-12-16(23)21(31)35-18)15-8-7-13-5-4-6-17(29)24(13,2)14(15)9-10-26(28,33)22(32)36-25/h4-5,7,14-16,18-19,33H,6,8-12H2,1-3H3

InChIKey

HRUAQJXBUYEBPK-UHFFFAOYSA-N

Compound name

5-hydroxy-2,9,26-trimethyl-3,19,23,28-tetraoxaoctacyclo[16.9.1.118,27.01,5.02,24.08,17.09,14.021,26]nonacosa-12,14-diene-4,10,22,29-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	243.4
[M+Na]+	533.17822	247.6
[M-H]-	509.18172	244.8
[M+NH4]+	528.22282	251.2
[M+K]+	549.15216	244.4
[M+H-H2O]+	493.18626	236.3
[M+HCOO]-	555.18720	238.4
[M+CH3COO]-	569.20285	241.3
[M+Na-2H]-	531.16367	236.0
[M]+	510.18845	242.3
[M]-	510.18955	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

511.19628

243.4

[M+Na]+

533.17822

247.6

[M-H]-

509.18172

244.8

[M+NH4]+

528.22282

251.2

[M+K]+

549.15216

244.4

[M+H-H2O]+

493.18626

236.3

[M+HCOO]-

555.18720

238.4

[M+CH3COO]-

569.20285

241.3

[M+Na-2H]-

531.16367

236.0

[M]+

510.18845

242.3

[M]-

510.18955

242.3

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

Isophysalin b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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