CID 71480278

Brevianamide s

Structural Information

Molecular Formula
C42H40N6O4
SMILES
CC(C1=C(C2=CC=CC=C2N1)/C=C/3\NC(=O)C4=C(CCN4C3=O)C5=C6N(C(=O)/C(=C/C7=C(NC8=CC=CC=C78)C(C=C)(C)C)/NC6=O)CC5)(C=C)C
InChI
InChI=1S/C42H40N6O4/c1-7-41(3,4)35-27(23-13-9-11-15-29(23)43-35)21-31-39(51)47-19-17-25(33(47)37(49)45-31)26-18-20-48-34(26)38(50)46-32(40(48)52)22-28-24-14-10-12-16-30(24)44-36(28)42(5,6)8-2/h7-16,21-22,43-44H,1-2,17-20H2,3-6H3,(H,45,49)(H,46,50)/b31-21-,32-22-
InChIKey
PGXKQZMVWMPSQA-RYJWMXFHSA-N
Compound name
(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-8-[(3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-1,4-dioxo-6,7-dihydropyrrolo[1,2-a]pyrazin-8-yl]-6,7-dihydropyrrolo[1,2-a]pyrazine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

692.3111 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.31838 271.2
[M+Na]+ 715.30032 280.3
[M-H]- 691.30382 280.8
[M+NH4]+ 710.34492 271.0
[M+K]+ 731.27426 269.3
[M+H-H2O]+ 675.30836 264.0
[M+HCOO]- 737.30930 276.8
[M+CH3COO]- 751.32495 274.0
[M+Na-2H]- 713.28577 262.2
[M]+ 692.31055 274.7
[M]- 692.31165 274.7
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.