CID 153999

Ruboxistaurin

Structural Information

Molecular Formula
C28H28N4O3
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

compound 2d structure
4
Annotation Hits

216
References

3888
Patents

468.21616 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.