PubChemLite - Nsc651843 (C28H36N4O8)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=C1NC(=O)CCN(CCO)CCO)C(=O)C3=C(C2=O)C=C(C=C3)NC(=O)CCN(CCO)CCO

InChI

InChI=1S/C28H36N4O8/c33-13-9-31(10-14-34)7-5-25(37)29-19-1-3-21-23(17-19)28(40)22-4-2-20(18-24(22)27(21)39)30-26(38)6-8-32(11-15-35)12-16-36/h1-4,17-18,33-36H,5-16H2,(H,29,37)(H,30,38)

InChIKey

MPSGDMIVOLXXBP-UHFFFAOYSA-N

Compound name

3-[bis(2-hydroxyethyl)amino]-N-[6-[3-[bis(2-hydroxyethyl)amino]propanoylamino]-9,10-dioxoanthracen-2-yl]propanamide

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]+	557.26058	225.5
[M+Na]+	579.24252	224.1
[M-H]-	555.24602	225.9
[M+NH4]+	574.28712	228.4
[M+K]+	595.21646	223.4
[M+H-H2O]+	539.25056	215.7
[M+HCOO]-	601.25150	240.3
[M+CH3COO]-	615.26715	263.7
[M+Na-2H]-	577.22797	224.6
[M]+	556.25275	229.3
[M]-	556.25385	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.26058

225.5

[M+Na]+

579.24252

224.1

[M-H]-

555.24602

225.9

[M+NH4]+

574.28712

228.4

[M+K]+

595.21646

223.4

[M+H-H2O]+

539.25056

215.7

[M+HCOO]-

601.25150

240.3

[M+CH3COO]-

615.26715

263.7

[M+Na-2H]-

577.22797

224.6

[M]+

556.25275

229.3

[M]-

556.25385

229.3

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

Nsc651843

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe