Ns00117645 (C24H21NO8)

Structural Information

Molecular Formula

SMILES

C1C=C2C=C3C(=CC2=CC1=O)C=CC4=C3C=C(C=C4)NOC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O

InChI

InChI=1S/C24H21NO8/c26-16-6-4-12-9-17-13(7-14(12)8-16)2-1-11-3-5-15(10-18(11)17)25-33-24-21(29)19(27)20(28)22(32-24)23(30)31/h1-5,7-10,19-22,24-25,27-29H,6H2,(H,30,31)/t19-,20-,21+,22-,24?/m0/s1

InChIKey

RHYNZJFHPJNMNG-VDPKEQMDSA-N

Compound name

(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[(9-oxo-10H-benzo[a]anthracen-2-yl)amino]oxyoxane-2-carboxylic acid

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]+	452.133976	199.0
[M+Na]+	474.115918	205.6
[M-H]-	450.119424	204.2
[M+NH4]+	469.160523	206.0
[M+K]+	490.089858	203.2
[M+H-H2O]+	434.123960	189.4
[M+HCOO]-	496.124901	209.9
[M+CH3COO]-	510.140551	206.4
[M+Na-2H]-	472.101366	202.9
[M]+	451.12615142	200.4
[M]-	451.12724858	200.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.133976

199.0

[M+Na]+

474.115918

205.6

[M-H]-

450.119424

204.2

[M+NH4]+

469.160523

206.0

[M+K]+

490.089858

203.2

[M+H-H2O]+

434.123960

189.4

[M+HCOO]-

496.124901

209.9

[M+CH3COO]-

510.140551

206.4

[M+Na-2H]-

472.101366

202.9

[M]+

451.12615142

200.4

[M]-

451.12724858

200.4

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

Ns00117645

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe