CID 3047060

Benzo(1,2-b:4,3-b')dipyrrole-2-carboxylic acid, 3,6,7,8-tetrahydro-6-acetyl-5-hydroxy-4-methoxy-

Structural Information

Molecular Formula
C14H14N2O5
SMILES
CC(=O)N1CCC2=C3C=C(NC3=C(C(=C21)O)OC)C(=O)O
InChI
InChI=1S/C14H14N2O5/c1-6(17)16-4-3-7-8-5-9(14(19)20)15-10(8)13(21-2)12(18)11(7)16/h5,15,18H,3-4H2,1-2H3,(H,19,20)
InChIKey
QAXDVKBGZRMSHF-UHFFFAOYSA-N
Compound name
6-acetyl-5-hydroxy-4-methoxy-7,8-dihydro-3H-pyrrolo[3,2-e]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

601
Patents

290.09027 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.097546 163.8
[M+Na]+ 313.079488 173.8
[M-H]- 289.082994 164.4
[M+NH4]+ 308.124093 180.8
[M+K]+ 329.053428 170.1
[M+H-H2O]+ 273.087530 158.7
[M+HCOO]- 335.088471 179.9
[M+CH3COO]- 349.104121 196.2
[M+Na-2H]- 311.064936 163.5
[M]+ 290.08972142 166.7
[M]- 290.09081858 166.7
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

patents stripe