PubChemLite - Punicacortein b (C27H22O18)

Structural Information

Molecular Formula

SMILES

C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]([C@H]([C@H]2[C@@H]3[C@H](C4=C(C(=C(C(=C4C(=O)O3)C5=C(C(=C(C=C5C(=O)O2)O)O)O)O)O)O)O)O)O

InChI

InChI=1S/C27H22O18/c28-7-1-5(2-8(29)15(7)32)25(40)43-4-10(31)17(34)23-24-21(38)14-13(27(42)45-24)12(19(36)22(39)20(14)37)11-6(26(41)44-23)3-9(30)16(33)18(11)35/h1-3,10,17,21,23-24,28-39H,4H2/t10-,17-,21+,23+,24+/m1/s1

InChIKey

JYPJJOONMBTTAR-MEZSAOBOSA-N

Compound name

[(2R,3R)-3-[(14S,15S,19S)-2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl]-2,3-dihydroxypropyl] 3,4,5-trihydroxybenzoate

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]+	635.08788	235.3
[M+Na]+	657.06982	239.2
[M+NH4]+	652.11442	237.6
[M+K]+	673.04376	244.6
[M-H]-	633.07332	232.5
[M+Na-2H]-	655.05527	252.6
[M]+	634.08005	235.7
[M]-	634.08115	235.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

635.08788

235.3

[M+Na]+

657.06982

239.2

[M+NH4]+

652.11442

237.6

[M+K]+

673.04376

244.6

[M-H]-

633.07332

232.5

[M+Na-2H]-

655.05527

252.6

[M]+

634.08005

235.7

[M]-

634.08115

235.7

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

Punicacortein b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe