PubChemLite - Schembl2612810 (C25H24N2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)C5=COC=C5

InChI

InChI=1S/C25H24N2O8/c1-27(2)19-14-8-11-7-13-12(10-5-6-35-9-10)3-4-15(28)17(13)20(29)16(11)22(31)25(14,34)23(32)18(21(19)30)24(26)33/h3-6,9,11,14,19,28-29,32,34H,7-8H2,1-2H3,(H2,26,33)/t11-,14-,19-,25-/m0/s1

InChIKey

FDSFHZKVLMOIRY-QTAMLORGSA-N

Compound name

(4S,4aS,5aR,12aR)-4-(dimethylamino)-7-(furan-3-yl)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide

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]+	481.16054	208.7
[M+Na]+	503.14248	215.1
[M-H]-	479.14598	214.6
[M+NH4]+	498.18708	218.8
[M+K]+	519.11642	213.7
[M+H-H2O]+	463.15052	202.2
[M+HCOO]-	525.15146	218.0
[M+CH3COO]-	539.16711	245.1
[M+Na-2H]-	501.12793	207.3
[M]+	480.15271	209.0
[M]-	480.15381	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.16054

208.7

[M+Na]+

503.14248

215.1

[M-H]-

479.14598

214.6

[M+NH4]+

498.18708

218.8

[M+K]+

519.11642

213.7

[M+H-H2O]+

463.15052

202.2

[M+HCOO]-

525.15146

218.0

[M+CH3COO]-

539.16711

245.1

[M+Na-2H]-

501.12793

207.3

[M]+

480.15271

209.0

[M]-

480.15381

209.0

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

Schembl2612810

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe