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 227.4
[M+Na]+ 612.09518 237.3
[M-H]- 588.09868 233.0
[M+NH4]+ 607.13978 238.8
[M+K]+ 628.06912 228.0
[M+H-H2O]+ 572.10322 228.7
[M+HCOO]- 634.10416 235.2
[M+CH3COO]- 648.11981 244.9
[M+Na-2H]- 610.08063 222.5
[M]+ 589.10541 252.5
[M]- 589.10651 252.5
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.