CID 476557

12-(4-o-methyl-.beta.-d-glucopyranosyl)-6-n-butylbromoacetate-6,7,12,13-tetrahydroindolo[2,3-a]pyrrolo[3,4-c]-carbazole-5,7-dione

Structural Information

Molecular Formula
C33H32BrN3O9
SMILES
CO[C@@H]1[C@H](OC([C@@H]([C@H]1O)O)N2C3=CC=CC=C3C4=C5C(=C6C7=CC=CC=C7NC6=C42)C(=O)N(C5=O)CCCCOC(=O)CBr)CO
InChI
InChI=1S/C33H32BrN3O9/c1-44-30-20(15-38)46-33(29(41)28(30)40)37-19-11-5-3-9-17(19)23-25-24(22-16-8-2-4-10-18(16)35-26(22)27(23)37)31(42)36(32(25)43)12-6-7-13-45-21(39)14-34/h2-5,8-11,20,28-30,33,35,38,40-41H,6-7,12-15H2,1H3/t20-,28-,29-,30-,33?/m1/s1
InChIKey
BVSYWRUXRMPTKX-ZEFWMSDLSA-N
Compound name
4-[3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-13-yl]butyl 2-bromoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

693.1322 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 694.13948 252.9
[M+Na]+ 716.12142 260.6
[M-H]- 692.12492 260.2
[M+NH4]+ 711.16602 258.0
[M+K]+ 732.09536 252.7
[M+H-H2O]+ 676.12946 252.7
[M+HCOO]- 738.13040 256.9
[M+CH3COO]- 752.14605 258.2
[M+Na-2H]- 714.10687 246.8
[M]+ 693.13165 278.4
[M]- 693.13275 278.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.