CID 127638

100511-49-7

Structural Information

Molecular Formula
C21H37N7O3
SMILES
C1=CC(=CC=C1CCCC(=O)N[C@@H](CO)C(=O)NCCCCNCCCN)N=C(N)N
InChI
InChI=1S/C21H37N7O3/c22-11-4-13-25-12-1-2-14-26-20(31)18(15-29)28-19(30)6-3-5-16-7-9-17(10-8-16)27-21(23)24/h7-10,18,25,29H,1-6,11-15,22H2,(H,26,31)(H,28,30)(H4,23,24,27)/t18-/m0/s1
InChIKey
XERMVRJWJCKFMG-SFHVURJKSA-N
Compound name
N-[(2S)-1-[4-(3-aminopropylamino)butylamino]-3-hydroxy-1-oxopropan-2-yl]-4-[4-(diaminomethylideneamino)phenyl]butanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

435.29578 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.30306 208.2
[M+Na]+ 458.28500 207.3
[M+NH4]+ 453.32960 208.9
[M+K]+ 474.25894 205.1
[M-H]- 434.28850 208.8
[M+Na-2H]- 456.27045 206.8
[M]+ 435.29523 206.9
[M]- 435.29633 206.9
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