CID 3076084

129953-18-0

Structural Information

Molecular Formula
C26H28BrN3O8
SMILES
C[C@@]1([C@@H](C2=C3[C@@H](CN(C3=CC(=C2N1)O)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)CBr)O)C(=O)OC
InChI
InChI=1S/C26H28BrN3O8/c1-26(25(34)38-5)23(32)18-17-12(9-27)10-30(14(17)8-15(31)20(18)29-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)28-13/h6-8,12,23,28-29,31-32H,9-10H2,1-5H3/t12-,23-,26-/m1/s1
InChIKey
JAVVSCVNDHAHHQ-DBAZSDSTSA-N
Compound name
methyl (1R,2R,8S)-8-(bromomethyl)-1,4-dihydroxy-2-methyl-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1,3,7,8-tetrahydropyrrolo[3,2-e]indole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

589.10596 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 590.11324 242.6
[M+Na]+ 612.09518 241.5
[M+NH4]+ 607.13978 242.6
[M+K]+ 628.06912 246.9
[M-H]- 588.09868 239.4
[M+Na-2H]- 610.08063 236.4
[M]+ 589.10541 240.0
[M]- 589.10651 240.0
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.