CID 56962337

Sgc0946

Structural Information

Molecular Formula
C28H40BrN7O4
SMILES
CC(C)N(CCCNC(=O)NC1=CC=C(C=C1)C(C)(C)C)C[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)O
InChI
InChI=1S/C28H40BrN7O4/c1-16(2)35(12-6-11-31-27(39)34-18-9-7-17(8-10-18)28(3,4)5)14-20-22(37)23(38)26(40-20)36-13-19(29)21-24(30)32-15-33-25(21)36/h7-10,13,15-16,20,22-23,26,37-38H,6,11-12,14H2,1-5H3,(H2,30,32,33)(H2,31,34,39)/t20-,22-,23-,26-/m1/s1
InChIKey
IQCKJUKAQJINMK-HUBRGWSESA-N
Compound name
1-[3-[[(2R,3S,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

341
Patents

617.23254 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.23982 241.0
[M+Na]+ 640.22176 244.9
[M-H]- 616.22526 249.7
[M+NH4]+ 635.26636 244.6
[M+K]+ 656.19570 235.1
[M+H-H2O]+ 600.22980 236.3
[M+HCOO]- 662.23074 252.7
[M+CH3COO]- 676.24639 265.4
[M+Na-2H]- 638.20721 237.9
[M]+ 617.23199 260.6
[M]- 617.23309 260.6
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