CID 134295492

358727-55-6

Structural Information

Molecular Formula
C36H44N2O4
SMILES
CC1(CCN2CCC(C3=C2C1=C/C(=C/4\C(=C(C4=O)C5=CC6=C7C(=C5O)C(CCN7CCC6(C)C)(C)C)O)/C3=O)(C)C)C
InChI
InChI=1S/C36H44N2O4/c1-33(2)9-13-37-15-11-35(5,6)25-27(37)21(33)17-19(29(25)39)23-31(41)24(32(23)42)20-18-22-28-26(30(20)40)36(7,8)12-16-38(28)14-10-34(22,3)4/h17-18,39,41H,9-16H2,1-8H3/b24-20-
InChIKey
UACUNHLYBGUYBK-GFMRDNFCSA-N
Compound name
(7Z)-7-[2-hydroxy-3-(6-hydroxy-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)-4-oxocyclobut-2-en-1-ylidene]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),8-dien-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

568.3301 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 569.33738 252.2
[M+Na]+ 591.31932 258.5
[M-H]- 567.32282 256.1
[M+NH4]+ 586.36392 258.1
[M+K]+ 607.29326 254.3
[M+H-H2O]+ 551.32736 233.8
[M+HCOO]- 613.32830 248.3
[M+CH3COO]- 627.34395 254.3
[M+Na-2H]- 589.30477 246.5
[M]+ 568.32955 257.7
[M]- 568.33065 257.7
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.