CID 381769

Nsc668841

Structural Information

Molecular Formula
C29H30N2O4
SMILES
CC(C)(C)C1CCC2C(C1)C3C(C4=C2C5=CC=CC=C5N4)C(=O)N(C3=O)C6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C29H30N2O4/c1-29(2,3)16-10-13-18-20(14-16)23-24(25-22(18)19-6-4-5-7-21(19)30-25)27(33)31(26(23)32)17-11-8-15(9-12-17)28(34)35/h4-9,11-12,16,18,20,23-24,30H,10,13-14H2,1-3H3,(H,34,35)
InChIKey
IKTVSAXCEBKIPT-UHFFFAOYSA-N
Compound name
4-(9-tert-butyl-3,5-dioxo-4,20-diazapentacyclo[11.7.0.02,6.07,12.014,19]icosa-1(13),14,16,18-tetraen-4-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

470.22055 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22783 217.5
[M+Na]+ 493.20977 223.7
[M-H]- 469.21327 222.5
[M+NH4]+ 488.25437 228.8
[M+K]+ 509.18371 216.2
[M+H-H2O]+ 453.21781 209.9
[M+HCOO]- 515.21875 223.4
[M+CH3COO]- 529.23440 223.6
[M+Na-2H]- 491.19522 213.0
[M]+ 470.22000 215.3
[M]- 470.22110 215.3
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.