CID 126565

Lestaurtinib

Structural Information

Molecular Formula
C26H21N3O4
SMILES
C[C@@]12[C@](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N2C7=C53)CNC6=O)(CO)O
InChI
InChI=1S/C26H21N3O4/c1-25-26(32,12-30)10-18(33-25)28-16-8-4-2-6-13(16)20-21-15(11-27-24(21)31)19-14-7-3-5-9-17(14)29(25)23(19)22(20)28/h2-9,18,30,32H,10-12H2,1H3,(H,27,31)/t18-,25+,26+/m1/s1
InChIKey
UIARLYUEJFELEN-LROUJFHJSA-N
Compound name
(15S,16S,18R)-16-hydroxy-16-(hydroxymethyl)-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

134
References

16828
Patents

439.1532 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.16048 196.0
[M+Na]+ 462.14242 207.6
[M+NH4]+ 457.18702 206.2
[M+K]+ 478.11636 205.7
[M-H]- 438.14592 197.4
[M+Na-2H]- 460.12787 194.8
[M]+ 439.15265 198.5
[M]- 439.15375 198.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe