PubChemLite - Castalin (C27H20O18)

Structural Information

Molecular Formula

SMILES

C1=C2C(=C(C(=C1O)O)O)C3=C4C(=C(C(=C3O)O)O)C5=C6C(=C(C(=C5O)O)O)C(C(C(C(C(OC2=O)CO)O)OC4=O)OC6=O)O

InChI

InChI=1S/C27H20O18/c28-2-5-14(31)23-24-20(37)12-11(27(42)45-24)9(18(35)22(39)19(12)36)8-10(26(41)44-23)7(16(33)21(38)17(8)34)6-3(25(40)43-5)1-4(29)13(30)15(6)32/h1,5,14,20,23-24,28-39H,2H2

InChIKey

PPUHUWSVCUJGTD-UHFFFAOYSA-N

Compound name

7,8,9,12,13,14,17,18,19,25,29-undecahydroxy-24-(hydroxymethyl)-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

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]+	633.07222	259.4
[M+Na]+	655.05416	265.7
[M-H]-	631.05766	253.3
[M+NH4]+	650.09876	259.7
[M+K]+	671.02810	249.4
[M+H-H2O]+	615.06220	247.5
[M+HCOO]-	677.06314	261.2
[M+CH3COO]-	691.07879	264.5
[M+Na-2H]-	653.03961	271.4
[M]+	632.06439	266.6
[M]-	632.06549	266.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.07222

259.4

[M+Na]+

655.05416

265.7

[M-H]-

631.05766

253.3

[M+NH4]+

650.09876

259.7

[M+K]+

671.02810

249.4

[M+H-H2O]+

615.06220

247.5

[M+HCOO]-

677.06314

261.2

[M+CH3COO]-

691.07879

264.5

[M+Na-2H]-

653.03961

271.4

[M]+

632.06439

266.6

[M]-

632.06549

266.6

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

Castalin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe