CID 44259

Staurosporine

Structural Information

Molecular Formula
C28H26N4O3
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)OC
InChI
InChI=1S/C28H26N4O3/c1-28-26(34-3)17(29-2)12-20(35-28)31-18-10-6-4-8-14(18)22-23-16(13-30-27(23)33)21-15-9-5-7-11-19(15)32(28)25(21)24(22)31/h4-11,17,20,26,29H,12-13H2,1-3H3,(H,30,33)/t17-,20-,26-,28+/m1/s1
InChIKey
HKSZLNNOFSGOKW-FYTWVXJKSA-N
Compound name
(2S,3R,4R,6R)-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

compound 2d structure
4
Annotation Hits

9150
References

53235
Patents

466.2005 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.20778 207.3
[M+Na]+ 489.18972 219.8
[M-H]- 465.19322 214.8
[M+NH4]+ 484.23432 224.3
[M+K]+ 505.16366 213.1
[M+H-H2O]+ 449.19776 200.1
[M+HCOO]- 511.19870 217.7
[M+CH3COO]- 525.21435 216.1
[M+Na-2H]- 487.17517 208.8
[M]+ 466.19995 213.4
[M]- 466.20105 213.4
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.