PubChemLite - 3'-demethylstaurosporinium(1+) (C27H24N4O3)

Structural Information

Molecular Formula

SMILES

C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)NC)O

InChI

InChI=1S/C27H24N4O3/c1-27-25(32)16(28-2)11-19(34-27)30-17-9-5-3-7-13(17)21-22-15(12-29-26(22)33)20-14-8-4-6-10-18(14)31(27)24(20)23(21)30/h3-10,16,19,25,28,32H,11-12H2,1-2H3,(H,29,33)/t16-,19-,25-,27+/m1/s1

InChIKey

YFYYWLWHOINTHH-FCHZLITKSA-N

Compound name

(2S,3R,4R,6R)-3-hydroxy-2-methyl-4-(methylamino)-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-16-one

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]+	453.19212	202.7
[M+Na]+	475.17406	215.4
[M-H]-	451.17756	209.5
[M+NH4]+	470.21866	219.8
[M+K]+	491.14800	208.5
[M+H-H2O]+	435.18210	196.1
[M+HCOO]-	497.18304	212.3
[M+CH3COO]-	511.19869	211.5
[M+Na-2H]-	473.15951	204.7
[M]+	452.18429	207.4
[M]-	452.18539	207.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

453.19212

202.7

[M+Na]+

475.17406

215.4

[M-H]-

451.17756

209.5

[M+NH4]+

470.21866

219.8

[M+K]+

491.14800

208.5

[M+H-H2O]+

435.18210

196.1

[M+HCOO]-

497.18304

212.3

[M+CH3COO]-

511.19869

211.5

[M+Na-2H]-

473.15951

204.7

[M]+

452.18429

207.4

[M]-

452.18539

207.4

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

3'-demethylstaurosporinium(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe