(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide (C23H27N3O7)

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(=O)C(C1=O)C(=O)N)O)O)O)N(C)C

InChI

InChI=1S/C23H27N3O7/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,16-17,27-28,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,16?,17-,23-/m0/s1

InChIKey

KUBJIBAPCIEHOO-CGKGJPIHSA-N

Compound name

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-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]+	458.192176	200.1
[M+Na]+	480.174118	205.6
[M-H]-	456.177624	203.6
[M+NH4]+	475.218723	212.0
[M+K]+	496.148058	205.2
[M+H-H2O]+	440.182160	193.7
[M+HCOO]-	502.183101	210.5
[M+CH3COO]-	516.198751	250.4
[M+Na-2H]-	478.159566	198.8
[M]+	457.18435142	199.3
[M]-	457.18544858	199.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.192176

200.1

[M+Na]+

480.174118

205.6

[M-H]-

456.177624

203.6

[M+NH4]+

475.218723

212.0

[M+K]+

496.148058

205.2

[M+H-H2O]+

440.182160

193.7

[M+HCOO]-

502.183101

210.5

[M+CH3COO]-

516.198751

250.4

[M+Na-2H]-

478.159566

198.8

[M]+

457.18435142

199.3

[M]-

457.18544858

199.3

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

(4s,4as,5ar,12ar)-4,7-bis(dimethylamino)-10,11,12a-trihydroxy-1,3,12-trioxo-4a,5,5a,6-tetrahydro-4h-tetracene-2-carboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe