PubChemLite - Schembl3899218 (C26H34N4O5)

Structural Information

Molecular Formula

SMILES

CC(NC1=C2C(=C(C=C1)NCCN3CCCC(C3)CO)C(=O)C4=C(C=CC(=C4C2=O)O)O)N(C)C

InChI

InChI=1S/C26H34N4O5/c1-15(29(2)3)28-18-7-6-17(27-10-12-30-11-4-5-16(13-30)14-31)21-22(18)26(35)24-20(33)9-8-19(32)23(24)25(21)34/h6-9,15-16,27-28,31-33H,4-5,10-14H2,1-3H3

InChIKey

OULBHHFIYJAACH-UHFFFAOYSA-N

Compound name

1-[1-(dimethylamino)ethylamino]-5,8-dihydroxy-4-[2-[3-(hydroxymethyl)piperidin-1-yl]ethylamino]anthracene-9,10-dione

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]+	483.26021	214.6
[M+Na]+	505.24215	216.8
[M-H]-	481.24565	217.8
[M+NH4]+	500.28675	220.4
[M+K]+	521.21609	213.2
[M+H-H2O]+	465.25019	204.8
[M+HCOO]-	527.25113	225.9
[M+CH3COO]-	541.26678	250.6
[M+Na-2H]-	503.22760	212.9
[M]+	482.25238	212.3
[M]-	482.25348	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.26021

214.6

[M+Na]+

505.24215

216.8

[M-H]-

481.24565

217.8

[M+NH4]+

500.28675

220.4

[M+K]+

521.21609

213.2

[M+H-H2O]+

465.25019

204.8

[M+HCOO]-

527.25113

225.9

[M+CH3COO]-

541.26678

250.6

[M+Na-2H]-

503.22760

212.9

[M]+

482.25238

212.3

[M]-

482.25348

212.3

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

Schembl3899218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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