CID 476294

Schembl8122794

Structural Information

Molecular Formula
C25H22N4O4
SMILES
CN(C)CCCN1C2=C(C=C(C=C2)O)C3=C4C(=C5C6=C(C=CC(=C6)O)NC5=C31)C(=O)NC4=O
InChI
InChI=1S/C25H22N4O4/c1-28(2)8-3-9-29-17-7-5-13(31)11-15(17)19-21-20(24(32)27-25(21)33)18-14-10-12(30)4-6-16(14)26-22(18)23(19)29/h4-7,10-11,26,30-31H,3,8-9H2,1-2H3,(H,27,32,33)
InChIKey
VOKTXUDKNSMLTN-UHFFFAOYSA-N
Compound name
3-[3-(dimethylamino)propyl]-7,19-dihydroxy-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

442.1641 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.17138 204.2
[M+Na]+ 465.15332 216.1
[M-H]- 441.15682 208.6
[M+NH4]+ 460.19792 218.4
[M+K]+ 481.12726 208.8
[M+H-H2O]+ 425.16136 198.4
[M+HCOO]- 487.16230 219.1
[M+CH3COO]- 501.17795 213.4
[M+Na-2H]- 463.13877 203.7
[M]+ 442.16355 211.6
[M]- 442.16465 211.6
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.