CID 25023695

Brilacidin

Structural Information

Molecular Formula
C40H50F6N14O6
SMILES
C1CNC[C@@H]1OC2=C(C=C(C=C2NC(=O)C3=CC(=NC=N3)C(=O)NC4=CC(=CC(=C4O[C@@H]5CCNC5)NC(=O)CCCCN=C(N)N)C(F)(F)F)C(F)(F)F)NC(=O)CCCCN=C(N)N
InChI
InChI=1S/C40H50F6N14O6/c41-39(42,43)21-13-25(57-31(61)5-1-3-9-53-37(47)48)33(65-23-7-11-51-18-23)27(15-21)59-35(63)29-17-30(56-20-55-29)36(64)60-28-16-22(40(44,45)46)14-26(34(28)66-24-8-12-52-19-24)58-32(62)6-2-4-10-54-38(49)50/h13-17,20,23-24,51-52H,1-12,18-19H2,(H,57,61)(H,58,62)(H,59,63)(H,60,64)(H4,47,48,53)(H4,49,50,54)/t23-,24-/m1/s1
InChIKey
QPDYBCZNGUJZDK-DNQXCXABSA-N
Compound name
4-N,6-N-bis[3-[5-(diaminomethylideneamino)pentanoylamino]-2-[(3R)-pyrrolidin-3-yl]oxy-5-(trifluoromethyl)phenyl]pyrimidine-4,6-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

10
References

627
Patents

936.39417 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 937.40145 294.1
[M+Na]+ 959.38339 296.7
[M-H]- 935.38689 291.2
[M+NH4]+ 954.42799 295.5
[M+K]+ 975.35733 296.9
[M+H-H2O]+ 919.39143 269.5
[M+HCOO]- 981.39237 295.2
[M+CH3COO]- 995.40802 297.1
[M+Na-2H]- 957.36884 318.4
[M]+ 936.39362 325.4
[M]- 936.39472 325.4
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.