PubChemLite - Calphostin c (C44H38O14)

Structural Information

Molecular Formula

SMILES

C[C@H](CC1=C2C3=C(C(=C(C4=C3C(=C5C2=C(C(=O)C=C5OC)C(=C1OC)O)C(=CC4=O)OC)O)OC)C[C@@H](C)OC(=O)OC6=CC=C(C=C6)O)OC(=O)C7=CC=CC=C7

InChI

InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1

InChIKey

LSUTUUOITDQYNO-NHCUHLMSSA-N

Compound name

[(2R)-1-[3,10-dihydroxy-12-[(2R)-2-(4-hydroxyphenoxy)carbonyloxypropyl]-2,6,7,11-tetramethoxy-4,9-dioxoperylen-1-yl]propan-2-yl] benzoate

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]+	791.23342	268.5
[M+Na]+	813.21536	278.7
[M-H]-	789.21886	272.7
[M+NH4]+	808.25996	273.8
[M+K]+	829.18930	262.9
[M+H-H2O]+	773.22340	254.9
[M+HCOO]-	835.22434	275.1
[M+CH3COO]-	849.23999	298.4
[M+Na-2H]-	811.20081	288.8
[M]+	790.22559	300.8
[M]-	790.22669	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

791.23342

268.5

[M+Na]+

813.21536

278.7

[M-H]-

789.21886

272.7

[M+NH4]+

808.25996

273.8

[M+K]+

829.18930

262.9

[M+H-H2O]+

773.22340

254.9

[M+HCOO]-

835.22434

275.1

[M+CH3COO]-

849.23999

298.4

[M+Na-2H]-

811.20081

288.8

[M]+

790.22559

300.8

[M]-

790.22669

300.8

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

Calphostin c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe