PubChemLite - Nsc43889 (C31H36N4O11S)

Structural Information

Molecular Formula

SMILES

CC1(C(N2C(S1)C(C2=O)NCNC(=O)C3=C(C4(C(CC5C(=C(C6=C(C5(C)O)C=CC=C6O)O)C4=O)C(C3=O)N(C)C)O)O)C(=O)O)C

InChI

InChI=1S/C31H36N4O11S/c1-29(2)22(28(43)44)35-26(42)18(27(35)47-29)32-10-33-25(41)17-21(38)19(34(4)5)13-9-12-16(23(39)31(13,46)24(17)40)20(37)15-11(30(12,3)45)7-6-8-14(15)36/h6-8,12-13,18-19,22,27,32,36-37,40,45-46H,9-10H2,1-5H3,(H,33,41)(H,43,44)

InChIKey

STTXJVHAXVRUMD-UHFFFAOYSA-N

Compound name

6-[[[4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carbonyl]amino]methylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic 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]+	673.21742	247.9
[M+Na]+	695.19936	254.0
[M-H]-	671.20286	246.1
[M+NH4]+	690.24396	250.5
[M+K]+	711.17330	246.8
[M+H-H2O]+	655.20740	234.7
[M+HCOO]-	717.20834	252.0
[M+CH3COO]-	731.22399	255.5
[M+Na-2H]-	693.18481	268.4
[M]+	672.20959	267.4
[M]-	672.21069	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

673.21742

247.9

[M+Na]+

695.19936

254.0

[M-H]-

671.20286

246.1

[M+NH4]+

690.24396

250.5

[M+K]+

711.17330

246.8

[M+H-H2O]+

655.20740

234.7

[M+HCOO]-

717.20834

252.0

[M+CH3COO]-

731.22399

255.5

[M+Na-2H]-

693.18481

268.4

[M]+

672.20959

267.4

[M]-

672.21069

267.4

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

Nsc43889

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe