(1s,4ar,11ar,12s,12ar)-3-carbamoyl-4,4a,6,7,12-pentahydroxy-n,n-dimethyl-11-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-amine oxide (C22H22N2O9)

Structural Information

Molecular Formula

SMILES

C[N+](C)([C@H]1[C@@H]2[C@H]([C@@H]3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)[O-]

InChI

InChI=1S/C22H22N2O9/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)17(27)14-15(24(2,3)33)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-6,10,14-15,17,25-27,30,32H,1H2,2-3H3,(H2,23,31)/t10-,14-,15+,17+,22+/m1/s1

InChIKey

KSONSYCJTXZJLC-IWVLMIASSA-N

Compound name

(1S,4aR,11aR,12S,12aR)-3-carbamoyl-4,4a,6,7,12-pentahydroxy-N,N-dimethyl-11-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-amine oxide

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]+	459.139816	197.0
[M+Na]+	481.121758	202.8
[M-H]-	457.125264	196.1
[M+NH4]+	476.166363	206.3
[M+K]+	497.095698	195.2
[M+H-H2O]+	441.129800	196.5
[M+HCOO]-	503.130741	202.9
[M+CH3COO]-	517.146391	227.9
[M+Na-2H]-	479.107206	201.9
[M]+	458.13199142	192.5
[M]-	458.13308858	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.139816

197.0

[M+Na]+

481.121758

202.8

[M-H]-

457.125264

196.1

[M+NH4]+

476.166363

206.3

[M+K]+

497.095698

195.2

[M+H-H2O]+

441.129800

196.5

[M+HCOO]-

503.130741

202.9

[M+CH3COO]-

517.146391

227.9

[M+Na-2H]-

479.107206

201.9

[M]+

458.13199142

192.5

[M]-

458.13308858

192.5

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

(1s,4ar,11ar,12s,12ar)-3-carbamoyl-4,4a,6,7,12-pentahydroxy-n,n-dimethyl-11-methylidene-2,5-dioxo-1,11a,12,12a-tetrahydrotetracen-1-amine oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe