PubChemLite - Nsc69345 (C27H33N3O11)

Structural Information

Molecular Formula

SMILES

CC(C(C(=O)O)NCNC(=O)C1=C(C2(C(CC3C(=C(C4=C(C3(C)O)C=CC=C4O)O)C2=O)C(C1=O)N(C)C)O)O)O

InChI

InChI=1S/C27H33N3O11/c1-10(31)18(25(38)39)28-9-29-24(37)17-21(34)19(30(3)4)13-8-12-16(22(35)27(13,41)23(17)36)20(33)15-11(26(12,2)40)6-5-7-14(15)32/h5-7,10,12-13,18-19,28,31-33,36,40-41H,8-9H2,1-4H3,(H,29,37)(H,38,39)

InChIKey

XSUUTHOPLARCDB-UHFFFAOYSA-N

Compound name

2-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3-hydroxybutanoic 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]+	576.21878	223.8
[M+Na]+	598.20072	227.3
[M-H]-	574.20422	222.6
[M+NH4]+	593.24532	226.0
[M+K]+	614.17466	220.4
[M+H-H2O]+	558.20876	209.4
[M+HCOO]-	620.20970	228.1
[M+CH3COO]-	634.22535	264.9
[M+Na-2H]-	596.18617	252.3
[M]+	575.21095	244.3
[M]-	575.21205	244.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

576.21878

223.8

[M+Na]+

598.20072

227.3

[M-H]-

574.20422

222.6

[M+NH4]+

593.24532

226.0

[M+K]+

614.17466

220.4

[M+H-H2O]+

558.20876

209.4

[M+HCOO]-

620.20970

228.1

[M+CH3COO]-

634.22535

264.9

[M+Na-2H]-

596.18617

252.3

[M]+

575.21095

244.3

[M]-

575.21205

244.3

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

Nsc69345

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe