PubChemLite - Dethiosecoemestrin (C27H20N2O10)

Structural Information

Molecular Formula

SMILES

CN1C(=O)C2=CC3=COC=C[C@@H]([C@H]3N2C(=O)C1=O)OC(=O)C4=CC(=C(C=C4)OC)OC5=C(C=CC(=C5)C=O)O

InChI

InChI=1S/C27H20N2O10/c1-28-24(32)17-10-16-13-37-8-7-20(23(16)29(17)26(34)25(28)33)39-27(35)15-4-6-19(36-2)22(11-15)38-21-9-14(12-30)3-5-18(21)31/h3-13,20,23,31H,1-2H3/t20-,23-/m0/s1

InChIKey

APGIPIWYVRPJKL-REWPJTCUSA-N

Compound name

[(1S,14S)-5-methyl-3,4,6-trioxo-11-oxa-2,5-diazatricyclo[7.5.0.02,7]tetradeca-7,9,12-trien-14-yl] 3-(5-formyl-2-hydroxyphenoxy)-4-methoxybenzoate

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]+	533.11908	223.0
[M+Na]+	555.10102	230.3
[M-H]-	531.10452	233.7
[M+NH4]+	550.14562	226.8
[M+K]+	571.07496	234.1
[M+H-H2O]+	515.10906	213.7
[M+HCOO]-	577.11000	235.6
[M+CH3COO]-	591.12565	246.6
[M+Na-2H]-	553.08647	220.1
[M]+	532.11125	228.1
[M]-	532.11235	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.11908

223.0

[M+Na]+

555.10102

230.3

[M-H]-

531.10452

233.7

[M+NH4]+

550.14562

226.8

[M+K]+

571.07496

234.1

[M+H-H2O]+

515.10906

213.7

[M+HCOO]-

577.11000

235.6

[M+CH3COO]-

591.12565

246.6

[M+Na-2H]-

553.08647

220.1

[M]+

532.11125

228.1

[M]-

532.11235

228.1

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

Dethiosecoemestrin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe