(1s,12s,12as,13as)-1-(dimethylamino)-4,4a,7,8,12-pentahydroxy-12-methyl-2,6-dioxo-1,12a,13,13a-tetrahydronaphtho[2,3-c][1]benzoxepine-3-carboxamide (C22H24N2O9)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C(C3(OC(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O

InChI

InChI=1S/C22H24N2O9/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(19(23)29)18(28)22(10,32)33-20(13)30/h4-6,9-10,15,25-26,28,31-32H,7H2,1-3H3,(H2,23,29)/t9-,10-,15-,21+,22?/m0/s1

InChIKey

ZWEQOTLJCKXHCN-NPHLSHMBSA-N

Compound name

(1S,12S,12aS,13aS)-1-(dimethylamino)-4,4a,7,8,12-pentahydroxy-12-methyl-2,6-dioxo-1,12a,13,13a-tetrahydronaphtho[2,3-c][1]benzoxepine-3-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]+	461.155476	203.4
[M+Na]+	483.137418	209.9
[M-H]-	459.140924	206.6
[M+NH4]+	478.182023	214.0
[M+K]+	499.111358	215.2
[M+H-H2O]+	443.145460	198.5
[M+HCOO]-	505.146401	210.6
[M+CH3COO]-	519.162051	239.0
[M+Na-2H]-	481.122866	204.7
[M]+	460.14765142	201.9
[M]-	460.14874858	201.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

461.155476

203.4

[M+Na]+

483.137418

209.9

[M-H]-

459.140924

206.6

[M+NH4]+

478.182023

214.0

[M+K]+

499.111358

215.2

[M+H-H2O]+

443.145460

198.5

[M+HCOO]-

505.146401

210.6

[M+CH3COO]-

519.162051

239.0

[M+Na-2H]-

481.122866

204.7

[M]+

460.14765142

201.9

[M]-

460.14874858

201.9

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

(1s,12s,12as,13as)-1-(dimethylamino)-4,4a,7,8,12-pentahydroxy-12-methyl-2,6-dioxo-1,12a,13,13a-tetrahydronaphtho[2,3-c][1]benzoxepine-3-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe