PubChemLite - 23027-91-0 (C28H30O10)

Structural Information

Molecular Formula

SMILES

CC12CC(C3(C45C1C(=O)C(O4)(C6C(CCC5(C(=O)O3)O)C7(C(=CC6O)CC=CC7=O)C)O)C)OC(=O)C2=C

InChI

InChI=1S/C28H30O10/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/h5,7,10,14-15,17-19,29,34-35H,1,6,8-9,11H2,2-4H3

InChIKey

VELDODQHYQSJOF-UHFFFAOYSA-N

Compound name

5,7,18-trihydroxy-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]+	527.19118	250.9
[M+Na]+	549.17312	255.7
[M-H]-	525.17662	251.2
[M+NH4]+	544.21772	258.8
[M+K]+	565.14706	253.6
[M+H-H2O]+	509.18116	245.0
[M+HCOO]-	571.18210	245.9
[M+CH3COO]-	585.19775	248.7
[M+Na-2H]-	547.15857	243.3
[M]+	526.18335	250.3
[M]-	526.18445	250.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.19118

250.9

[M+Na]+

549.17312

255.7

[M-H]-

525.17662

251.2

[M+NH4]+

544.21772

258.8

[M+K]+

565.14706

253.6

[M+H-H2O]+

509.18116

245.0

[M+HCOO]-

571.18210

245.9

[M+CH3COO]-

585.19775

248.7

[M+Na-2H]-

547.15857

243.3

[M]+

526.18335

250.3

[M]-

526.18445

250.3

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

23027-91-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe