PubChemLite - Ruboxistaurin (C28H28N4O3)

Structural Information

Molecular Formula

SMILES

CN(C)C[C@@H]1CCN2C=C(C3=CC=CC=C32)C4=C(C5=CN(CCO1)C6=CC=CC=C65)C(=O)NC4=O

InChI

InChI=1S/C28H28N4O3/c1-30(2)15-18-11-12-31-16-21(19-7-3-5-9-23(19)31)25-26(28(34)29-27(25)33)22-17-32(13-14-35-18)24-10-6-4-8-20(22)24/h3-10,16-18H,11-15H2,1-2H3,(H,29,33,34)/t18-/m0/s1

InChIKey

ZCBUQCWBWNUWSU-SFHVURJKSA-N

Compound name

(18S)-18-[(dimethylamino)methyl]-17-oxa-4,14,21-triazahexacyclo[19.6.1.17,14.02,6.08,13.022,27]nonacosa-1(28),2(6),7(29),8,10,12,22,24,26-nonaene-3,5-dione

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]+	469.22344	203.0
[M+Na]+	491.20538	211.2
[M-H]-	467.20888	206.2
[M+NH4]+	486.24998	214.1
[M+K]+	507.17932	207.4
[M+H-H2O]+	451.21342	199.3
[M+HCOO]-	513.21436	214.9
[M+CH3COO]-	527.23001	210.5
[M+Na-2H]-	489.19083	201.3
[M]+	468.21561	205.9
[M]-	468.21671	205.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.22344

203.0

[M+Na]+

491.20538

211.2

[M-H]-

467.20888

206.2

[M+NH4]+

486.24998

214.1

[M+K]+

507.17932

207.4

[M+H-H2O]+

451.21342

199.3

[M+HCOO]-

513.21436

214.9

[M+CH3COO]-

527.23001

210.5

[M+Na-2H]-

489.19083

201.3

[M]+

468.21561

205.9

[M]-

468.21671

205.9

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

Ruboxistaurin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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