(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide (C22H23ClN2O8)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3[C@@H](C4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O)OC)Cl)O

InChI

InChI=1S/C22H23ClN2O8/c1-25(2)15-8-6-7-11(19(29)22(8,32)20(30)14(18(15)28)21(24)31)17(27)13-10(33-3)5-4-9(23)12(13)16(7)26/h4-5,7-8,15-16,26-27,30,32H,6H2,1-3H3,(H2,24,31)/t7-,8-,15-,16-,22-/m0/s1

InChIKey

KINFRRBFJAZWET-ZFYVHSCRSA-N

Compound name

(4S,4aS,5aS,6S,12aR)-7-chloro-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-10-methoxy-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]+	479.121576	202.1
[M+Na]+	501.103518	210.5
[M-H]-	477.107024	204.2
[M+NH4]+	496.148123	213.7
[M+K]+	517.077458	208.3
[M+H-H2O]+	461.111560	197.8
[M+HCOO]-	523.112501	207.3
[M+CH3COO]-	537.128151	244.7
[M+Na-2H]-	499.088966	201.3
[M]+	478.11375142	205.5
[M]-	478.11484858	205.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.121576

202.1

[M+Na]+

501.103518

210.5

[M-H]-

477.107024

204.2

[M+NH4]+

496.148123

213.7

[M+K]+

517.077458

208.3

[M+H-H2O]+

461.111560

197.8

[M+HCOO]-

523.112501

207.3

[M+CH3COO]-

537.128151

244.7

[M+Na-2H]-

499.088966

201.3

[M]+

478.11375142

205.5

[M]-

478.11484858

205.5

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

(4s,4as,5as,6s,12ar)-7-chloro-4-(dimethylamino)-1,6,11,12a-tetrahydroxy-10-methoxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe