CID 135462821

Chembl552100

Structural Information

Molecular Formula
C26H18N2O8
SMILES
CC1=C(C=C2C(=C1O)C(=O)C3=C(C4=C(C5=C(CC4)C=C6C=NNC(=O)C6=C5O)C(=C3C2=O)O)OC)O
InChI
InChI=1S/C26H18N2O8/c1-8-13(29)6-12-17(20(8)30)24(34)19-18(21(12)31)23(33)16-11(25(19)36-2)4-3-9-5-10-7-27-28-26(35)15(10)22(32)14(9)16/h5-7,29-30,32-33H,3-4H2,1-2H3,(H,28,35)
InChIKey
DTNZJDVXGDQZPK-UHFFFAOYSA-N
Compound name
3,19,21,26-tetrahydroxy-15-methoxy-20-methyl-6,7-diazahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,7,9,15,18,20,22,25-decaene-5,17,24-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

486.10632 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.11360 216.0
[M+Na]+ 509.09554 226.4
[M-H]- 485.09904 216.4
[M+NH4]+ 504.14014 222.3
[M+K]+ 525.06948 221.0
[M+H-H2O]+ 469.10358 205.4
[M+HCOO]- 531.10452 219.9
[M+CH3COO]- 545.12017 221.7
[M+Na-2H]- 507.08099 218.0
[M]+ 486.10577 218.8
[M]- 486.10687 218.8
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