CID 68185467

Icapamespib

Structural Information

Molecular Formula
C19H23IN6O2S
SMILES
CC(C)(C)CNCCN1C2=NC=NC(=C2N=C1SC3=C(C=C4C(=C3)OCO4)I)N
InChI
InChI=1S/C19H23IN6O2S/c1-19(2,3)8-22-4-5-26-17-15(16(21)23-9-24-17)25-18(26)29-14-7-13-12(6-11(14)20)27-10-28-13/h6-7,9,22H,4-5,8,10H2,1-3H3,(H2,21,23,24)
InChIKey
UYODNJZBUUEXPC-UHFFFAOYSA-N
Compound name
9-[2-(2,2-dimethylpropylamino)ethyl]-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-6-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

242
Patents

526.0648 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.07208 207.2
[M+Na]+ 549.05402 210.7
[M-H]- 525.05752 205.8
[M+NH4]+ 544.09862 211.7
[M+K]+ 565.02796 212.5
[M+H-H2O]+ 509.06206 196.3
[M+HCOO]- 571.06300 214.9
[M+CH3COO]- 585.07865 212.1
[M+Na-2H]- 547.03947 197.6
[M]+ 526.06425 211.7
[M]- 526.06535 211.7
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

patents stripe