CID 3077333

134106-77-7

Structural Information

Molecular Formula
C31H33BrN4O8
SMILES
CC1=C(C2=C3C(CN(C3=CC(=C2N1)OC(=O)N4CCCC4)C(=O)C5=CC6=CC(=C(C(=C6N5)OC)OC)OC)CBr)C(=O)OC
InChI
InChI=1S/C31H33BrN4O8/c1-15-22(30(38)43-5)24-23-17(13-32)14-36(19(23)12-20(26(24)33-15)44-31(39)35-8-6-7-9-35)29(37)18-10-16-11-21(40-2)27(41-3)28(42-4)25(16)34-18/h10-12,17,33-34H,6-9,13-14H2,1-5H3
InChIKey
LIQXNGVTTAMQFQ-UHFFFAOYSA-N
Compound name
methyl 8-(bromomethyl)-2-methyl-4-(pyrrolidine-1-carbonyloxy)-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-7,8-dihydro-3H-pyrrolo[3,2-e]indole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

668.1482 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 669.15548 260.9
[M+Na]+ 691.13742 260.2
[M+NH4]+ 686.18202 259.5
[M+K]+ 707.11136 268.2
[M-H]- 667.14092 259.6
[M+Na-2H]- 689.12287 254.7
[M]+ 668.14765 258.8
[M]- 668.14875 258.8
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.