CID 132127

Symadex

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CCN(CC)CCNC1=C2C3=C(C=C1)N=CN3C4=C(C2=O)C=C(C=C4)O
InChI
InChI=1S/C20H22N4O2/c1-3-23(4-2)10-9-21-15-6-7-16-19-18(15)20(26)14-11-13(25)5-8-17(14)24(19)12-22-16/h5-8,11-12,21,25H,3-4,9-10H2,1-2H3
InChIKey
CUNDRHORZHFPLY-UHFFFAOYSA-N
Compound name
10-[2-(diethylamino)ethylamino]-5-hydroxy-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-8-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

54
References

1356
Patents

350.1743 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 183.1
[M+Na]+ 373.16352 192.7
[M-H]- 349.16702 187.0
[M+NH4]+ 368.20812 198.5
[M+K]+ 389.13746 187.2
[M+H-H2O]+ 333.17156 174.0
[M+HCOO]- 395.17250 204.1
[M+CH3COO]- 409.18815 193.8
[M+Na-2H]- 371.14897 189.7
[M]+ 350.17375 190.1
[M]- 350.17485 190.1
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