CID 23649181

Crolibulin

Structural Information

Molecular Formula
C18H17BrN4O3
SMILES
COC1=C(C(=CC(=C1)[C@@H]2C3=C(C(=C(C=C3)N)N)OC(=C2C#N)N)Br)OC
InChI
InChI=1S/C18H17BrN4O3/c1-24-13-6-8(5-11(19)17(13)25-2)14-9-3-4-12(21)15(22)16(9)26-18(23)10(14)7-20/h3-6,14H,21-23H2,1-2H3/t14-/m1/s1
InChIKey
JXONINOYTKKXQQ-CQSZACIVSA-N
Compound name
(4R)-2,7,8-triamino-4-(3-bromo-4,5-dimethoxyphenyl)-4H-chromene-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

202
Patents

416.0484 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.05568 194.6
[M+Na]+ 439.03762 207.4
[M-H]- 415.04112 200.9
[M+NH4]+ 434.08222 205.7
[M+K]+ 455.01156 194.8
[M+H-H2O]+ 399.04566 184.1
[M+HCOO]- 461.04660 211.7
[M+CH3COO]- 475.06225 237.5
[M+Na-2H]- 437.02307 195.1
[M]+ 416.04785 205.9
[M]- 416.04895 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

literature stripe

Patent stripe

patents stripe