(1s,4ar,11ar,12as)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-n,n-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1h-tetracen-1-amine oxide (C23H27N3O8)

Structural Information

Molecular Formula

SMILES

CN(C)C1=C2C[C@H]3C[C@H]4[C@@H](C(=O)C(=C([C@]4(C(=O)C3=C(C2=C(C=C1)O)O)O)O)C(=O)N)[N+](C)(C)[O-]

InChI

InChI=1S/C23H27N3O8/c1-25(2)12-5-6-13(27)15-10(12)7-9-8-11-17(26(3,4)34)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32)/t9-,11-,17-,23-/m0/s1

InChIKey

AHAVIXLUWNYMGY-KVUCHLLUSA-N

Compound name

(1S,4aR,11aR,12aS)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-N,N-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1H-tetracen-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]+	474.187076	200.3
[M+Na]+	496.169018	204.5
[M-H]-	472.172524	201.3
[M+NH4]+	491.213623	209.8
[M+K]+	512.142958	198.6
[M+H-H2O]+	456.177060	199.0
[M+HCOO]-	518.178001	208.7
[M+CH3COO]-	532.193651	237.6
[M+Na-2H]-	494.154466	205.3
[M]+	473.17925142	196.9
[M]-	473.18034858	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.187076

200.3

[M+Na]+

496.169018

204.5

[M-H]-

472.172524

201.3

[M+NH4]+

491.213623

209.8

[M+K]+

512.142958

198.6

[M+H-H2O]+

456.177060

199.0

[M+HCOO]-

518.178001

208.7

[M+CH3COO]-

532.193651

237.6

[M+Na-2H]-

494.154466

205.3

[M]+

473.17925142

196.9

[M]-

473.18034858

196.9

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

(1s,4ar,11ar,12as)-3-carbamoyl-10-(dimethylamino)-4,4a,6,7-tetrahydroxy-n,n-dimethyl-2,5-dioxo-11,11a,12,12a-tetrahydro-1h-tetracen-1-amine oxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe