PubChemLite - Nsc69326 (C26H31N3O10)

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)NCNCCC(=O)O)N(C)C)O

InChI

InChI=1S/C26H31N3O10/c1-25(38)11-5-4-6-14(30)16(11)20(33)17-12(25)9-13-19(29(2)3)21(34)18(23(36)26(13,39)22(17)35)24(37)28-10-27-8-7-15(31)32/h4-6,12-13,19,27,30,33,36,38-39H,7-10H2,1-3H3,(H,28,37)(H,31,32)

InChIKey

XIYUUSTWGUWMDW-UHFFFAOYSA-N

Compound name

3-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]propanoic 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]+	546.20818	218.6
[M+Na]+	568.19012	222.8
[M-H]-	544.19362	215.9
[M+NH4]+	563.23472	220.6
[M+K]+	584.16406	216.0
[M+H-H2O]+	528.19816	204.7
[M+HCOO]-	590.19910	222.8
[M+CH3COO]-	604.21475	258.8
[M+Na-2H]-	566.17557	245.7
[M]+	545.20035	236.1
[M]-	545.20145	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.20818

218.6

[M+Na]+

568.19012

222.8

[M-H]-

544.19362

215.9

[M+NH4]+

563.23472

220.6

[M+K]+

584.16406

216.0

[M+H-H2O]+

528.19816

204.7

[M+HCOO]-

590.19910

222.8

[M+CH3COO]-

604.21475

258.8

[M+Na-2H]-

566.17557

245.7

[M]+

545.20035

236.1

[M]-

545.20145

236.1

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

Nsc69326

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe