PubChemLite - 153621-80-8 (C23H26N4O9)

Structural Information

Molecular Formula

SMILES

CN(C)[C@H]1[C@@H]2C[C@@H]3CC4=C(C(=C(C=C4N(C)C)[N+](=O)[O-])O)C(=C3C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)O

InChI

InChI=1S/C23H26N4O9/c1-25(2)11-7-12(27(35)36)17(28)14-9(11)5-8-6-10-16(26(3)4)19(30)15(22(24)33)21(32)23(10,34)20(31)13(8)18(14)29/h7-8,10,16,28-29,32,34H,5-6H2,1-4H3,(H2,24,33)/t8-,10-,16-,23-/m0/s1

InChIKey

NSEFLFMALMVPQL-IRDJJEOVSA-N

Compound name

(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-9-nitro-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]+	503.17726	204.4
[M+Na]+	525.15920	207.6
[M-H]-	501.16270	206.5
[M+NH4]+	520.20380	212.3
[M+K]+	541.13314	204.4
[M+H-H2O]+	485.16724	202.3
[M+HCOO]-	547.16818	214.9
[M+CH3COO]-	561.18383	250.0
[M+Na-2H]-	523.14465	250.6
[M]+	502.16943	202.7
[M]-	502.17053	202.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.17726

204.4

[M+Na]+

525.15920

207.6

[M-H]-

501.16270

206.5

[M+NH4]+

520.20380

212.3

[M+K]+

541.13314

204.4

[M+H-H2O]+

485.16724

202.3

[M+HCOO]-

547.16818

214.9

[M+CH3COO]-

561.18383

250.0

[M+Na-2H]-

523.14465

250.6

[M]+

502.16943

202.7

[M]-

502.17053

202.7

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

153621-80-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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