PubChemLite - 7-hydroxystaurosporine (C28H26N4O4)

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)[C@H](NC6=O)O)NC)OC

InChI

InChI=1S/C28H26N4O4/c1-28-25(35-3)15(29-2)12-18(36-28)31-16-10-6-4-8-13(16)19-21-22(27(34)30-26(21)33)20-14-9-5-7-11-17(14)32(28)24(20)23(19)31/h4-11,15,18,25,27,29,34H,12H2,1-3H3,(H,30,33)/t15-,18-,25-,27-,28+/m1/s1

InChIKey

PBCZSGKMGDDXIJ-HQCWYSJUSA-N

Compound name

(2S,3R,4R,6R,18R)-18-hydroxy-3-methoxy-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]+	483.20268	211.3
[M+Na]+	505.18462	223.7
[M-H]-	481.18812	218.1
[M+NH4]+	500.22922	227.3
[M+K]+	521.15856	217.8
[M+H-H2O]+	465.19266	204.8
[M+HCOO]-	527.19360	220.3
[M+CH3COO]-	541.20925	219.6
[M+Na-2H]-	503.17007	212.5
[M]+	482.19485	217.8
[M]-	482.19595	217.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.20268

211.3

[M+Na]+

505.18462

223.7

[M-H]-

481.18812

218.1

[M+NH4]+

500.22922

227.3

[M+K]+

521.15856

217.8

[M+H-H2O]+

465.19266

204.8

[M+HCOO]-

527.19360

220.3

[M+CH3COO]-

541.20925

219.6

[M+Na-2H]-

503.17007

212.5

[M]+

482.19485

217.8

[M]-

482.19595

217.8

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

7-hydroxystaurosporine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe