PubChemLite - Nsc69318 (C26H33N3O9)

Structural Information

Molecular Formula

SMILES

CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)NCNCCCO)N(C)C)O

InChI

InChI=1S/C26H33N3O9/c1-25(37)12-6-4-7-15(31)16(12)20(32)17-13(25)10-14-19(29(2)3)21(33)18(23(35)26(14,38)22(17)34)24(36)28-11-27-8-5-9-30/h4,6-7,13-14,19,27,30-32,35,37-38H,5,8-11H2,1-3H3,(H,28,36)

InChIKey

AJKUZTAKRGOZGA-UHFFFAOYSA-N

Compound name

4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-N-[(3-hydroxypropylamino)methyl]-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-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]+	532.22898	216.7
[M+Na]+	554.21092	220.7
[M-H]-	530.21442	215.3
[M+NH4]+	549.25552	225.1
[M+K]+	570.18486	220.0
[M+H-H2O]+	514.21896	210.9
[M+HCOO]-	576.21990	223.1
[M+CH3COO]-	590.23555	255.5
[M+Na-2H]-	552.19637	243.9
[M]+	531.22115	217.3
[M]-	531.22225	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.22898

216.7

[M+Na]+

554.21092

220.7

[M-H]-

530.21442

215.3

[M+NH4]+

549.25552

225.1

[M+K]+

570.18486

220.0

[M+H-H2O]+

514.21896

210.9

[M+HCOO]-

576.21990

223.1

[M+CH3COO]-

590.23555

255.5

[M+Na-2H]-

552.19637

243.9

[M]+

531.22115

217.3

[M]-

531.22225

217.3

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

Nsc69318

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe