CID 469265

3,9-dibromo-12-(4-o-methyl-.beta.-d-glucopyranosyl)-6,7,12,13-tetrahydroindolo[2,3-a]pyrrolo[3,4-c]carbazole-5,7-dione

Structural Information

Molecular Formula
C26H18Br2N2O8
SMILES
C1=CC2=C(C=C1Br)C3=C4C(=C5C6=C(C=CC(=C6)Br)N(C5=C3N2)[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C(=O)OC4=O
InChI
InChI=1S/C26H18Br2N2O8/c27-8-1-3-12-10(5-8)15-17-18(26(36)38-25(17)35)16-11-6-9(28)2-4-13(11)30(20(16)19(15)29-12)24-23(34)22(33)21(32)14(7-31)37-24/h1-6,14,21-24,29,31-34H,7H2/t14-,21-,22+,23-,24-/m1/s1
InChIKey
LONNBGUFMNHJOL-YIBMJBSNSA-N
Compound name
7,19-dibromo-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-13-oxa-3,23-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17(22),18,20-nonaene-12,14-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

643.943 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.95028 218.7
[M+Na]+ 666.93222 227.9
[M-H]- 642.93572 227.3
[M+NH4]+ 661.97682 227.7
[M+K]+ 682.90616 218.9
[M+H-H2O]+ 626.94026 227.9
[M+HCOO]- 688.94120 222.1
[M+CH3COO]- 702.95685 226.6
[M+Na-2H]- 664.91767 215.8
[M]+ 643.94245 254.9
[M]- 643.94355 254.9
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.