PubChemLite - Calphostin d (C30H30O10)

Structural Information

Molecular Formula

SMILES

CC(CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)CC(C)O)O

InChI

InChI=1S/C30H30O10/c1-11(31)7-13-19-20-14(8-12(2)32)30(40-6)28(36)22-16(34)10-18(38-4)24(26(20)22)23-17(37-3)9-15(33)21(25(19)23)27(35)29(13)39-5/h9-12,31-32,35-36H,7-8H2,1-6H3

InChIKey

WJBHEYCJMSCKIP-UHFFFAOYSA-N

Compound name

4,9-dihydroxy-6,7-bis(2-hydroxypropyl)-1,5,8,12-tetramethoxyperylene-3,10-dione

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]+	551.19118	233.9
[M+Na]+	573.17312	242.2
[M-H]-	549.17662	235.8
[M+NH4]+	568.21772	240.7
[M+K]+	589.14706	242.1
[M+H-H2O]+	533.18116	223.8
[M+HCOO]-	595.18210	242.9
[M+CH3COO]-	609.19775	257.8
[M+Na-2H]-	571.15857	233.0
[M]+	550.18335	249.3
[M]-	550.18445	249.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.19118

233.9

[M+Na]+

573.17312

242.2

[M-H]-

549.17662

235.8

[M+NH4]+

568.21772

240.7

[M+K]+

589.14706

242.1

[M+H-H2O]+

533.18116

223.8

[M+HCOO]-

595.18210

242.9

[M+CH3COO]-

609.19775

257.8

[M+Na-2H]-

571.15857

233.0

[M]+

550.18335

249.3

[M]-

550.18445

249.3

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

Calphostin d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe