(4s,4as,12ar)-4,7-bis(dimethylamino)-1,5a,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide (C23H27N3O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2CC3(CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)O)N(C)C)O

InChI

InChI=1S/C23H27N3O8/c1-25(2)11-5-6-12(27)13-9(11)7-22(33)8-10-16(26(3)4)18(29)14(21(24)32)19(30)23(10,34)20(31)15(22)17(13)28/h5-6,10,16,27-28,30,33-34H,7-8H2,1-4H3,(H2,24,32)/t10-,16-,22?,23+/m0/s1

InChIKey

IGADYJMMIDWRMN-ODKPXPIVSA-N

Compound name

(4S,4aS,12aR)-4,7-bis(dimethylamino)-1,5a,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-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]+	474.187076	203.0
[M+Na]+	496.169018	209.2
[M-H]-	472.172524	204.4
[M+NH4]+	491.213623	214.9
[M+K]+	512.142958	209.5
[M+H-H2O]+	456.177060	197.7
[M+HCOO]-	518.178001	211.6
[M+CH3COO]-	532.193651	249.2
[M+Na-2H]-	494.154466	203.8
[M]+	473.17925142	203.1
[M]-	473.18034858	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.187076

203.0

[M+Na]+

496.169018

209.2

[M-H]-

472.172524

204.4

[M+NH4]+

491.213623

214.9

[M+K]+

512.142958

209.5

[M+H-H2O]+

456.177060

197.7

[M+HCOO]-

518.178001

211.6

[M+CH3COO]-

532.193651

249.2

[M+Na-2H]-

494.154466

203.8

[M]+

473.17925142

203.1

[M]-

473.18034858

203.1

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

(4s,4as,12ar)-4,7-bis(dimethylamino)-1,5a,10,11,12a-pentahydroxy-3,12-dioxo-4,4a,5,6-tetrahydrotetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe