CID 457358

Pt333

Structural Information

Molecular Formula
C24H26N6
SMILES
C1=CC=C(C=C1)CCCC2=C(N=C3C(=N2)C(=NC(=N3)N)N)CCCC4=CC=CC=C4
InChI
InChI=1S/C24H26N6/c25-22-21-23(30-24(26)29-22)28-20(16-8-14-18-11-5-2-6-12-18)19(27-21)15-7-13-17-9-3-1-4-10-17/h1-6,9-12H,7-8,13-16H2,(H4,25,26,28,29,30)
InChIKey
WPJRCGIHUCFXMF-UHFFFAOYSA-N
Compound name
6,7-bis(3-phenylpropyl)pteridine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

398.2219 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22918 200.9
[M+Na]+ 421.21112 207.7
[M-H]- 397.21462 204.7
[M+NH4]+ 416.25572 206.0
[M+K]+ 437.18506 198.1
[M+H-H2O]+ 381.21916 187.4
[M+HCOO]- 443.22010 217.9
[M+CH3COO]- 457.23575 207.8
[M+Na-2H]- 419.19657 206.0
[M]+ 398.22135 199.5
[M]- 398.22245 199.5
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