CID 21158881

Sc45647

Structural Information

Molecular Formula
C18H26N4O2
SMILES
C[C@H](C1=CC=CC=C1)N[C@@H](NCC(O)O)NC2=CC=C(C=C2)CN
InChI
InChI=1S/C18H26N4O2/c1-13(15-5-3-2-4-6-15)21-18(20-12-17(23)24)22-16-9-7-14(11-19)8-10-16/h2-10,13,17-18,20-24H,11-12,19H2,1H3/t13-,18-/m1/s1
InChIKey
LPSXGZAUAOMRNU-FZKQIMNGSA-N
Compound name
2-[[(R)-[4-(aminomethyl)anilino]-[[(1R)-1-phenylethyl]amino]methyl]amino]ethane-1,1-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

3
Patents

330.20557 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.21285 177.3
[M+Na]+ 353.19479 177.6
[M-H]- 329.19829 179.8
[M+NH4]+ 348.23939 187.4
[M+K]+ 369.16873 174.2
[M+H-H2O]+ 313.20283 168.3
[M+HCOO]- 375.20377 198.2
[M+CH3COO]- 389.21942 217.5
[M+Na-2H]- 351.18024 178.9
[M]+ 330.20502 171.7
[M]- 330.20612 171.7
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