PubChemLite - 68479-79-8 (C26H30N2O10)

Structural Information

Molecular Formula

SMILES

COCCOC(=O)CCNC1=C2C(=C(C=C1)O)C(=O)C3=C(C=CC(=C3C2=O)O)NCCC(=O)OCCOC

InChI

InChI=1S/C26H30N2O10/c1-35-11-13-37-19(31)7-9-27-15-3-5-17(29)23-21(15)25(33)24-18(30)6-4-16(22(24)26(23)34)28-10-8-20(32)38-14-12-36-2/h3-6,27-30H,7-14H2,1-2H3

InChIKey

YVEWFPRYDOIMKL-UHFFFAOYSA-N

Compound name

2-methoxyethyl 3-[[4,8-dihydroxy-5-[[3-(2-methoxyethoxy)-3-oxopropyl]amino]-9,10-dioxoanthracen-1-yl]amino]propanoate

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]+	531.19734	217.9
[M+Na]+	553.17928	220.7
[M-H]-	529.18278	219.3
[M+NH4]+	548.22388	223.0
[M+K]+	569.15322	220.1
[M+H-H2O]+	513.18732	208.3
[M+HCOO]-	575.18826	233.4
[M+CH3COO]-	589.20391	252.4
[M+Na-2H]-	551.16473	217.8
[M]+	530.18951	227.3
[M]-	530.19061	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.19734

217.9

[M+Na]+

553.17928

220.7

[M-H]-

529.18278

219.3

[M+NH4]+

548.22388

223.0

[M+K]+

569.15322

220.1

[M+H-H2O]+

513.18732

208.3

[M+HCOO]-

575.18826

233.4

[M+CH3COO]-

589.20391

252.4

[M+Na-2H]-

551.16473

217.8

[M]+

530.18951

227.3

[M]-

530.19061

227.3

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

68479-79-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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