CID 6475920

Bis(9h-pyrido[3,4-b]indol-1-yl)[?]tetrol

Structural Information

Molecular Formula
C72H90N8O6
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)(C4[C@]3(C2)C[C@@]56N4CC[C@@H]([C@@H](CC5)OC[C@@]78CN9CCCC/C=C\CC[C@@](C7N1CCCC(C(O6)CC1)O)(C=C([C@@H]8CC9)C1=NC=CC2=C1NC1=CC=CC=C21)O)O)O)C1=NC=CC2=C1NC1=CC=CC=C21
InChI
InChI=1S/C72H90N8O6/c81-58-22-17-37-79-40-29-61(58)86-72-32-23-60(85-47-69-46-78-36-16-8-3-1-5-13-30-70(83,66(69)79)42-53(55(69)27-39-78)63-65-51(25-34-74-63)49-19-10-12-21-57(49)76-65)59(82)28-41-80(72)67-68(44-72)45-77-35-15-7-4-2-6-14-31-71(67,84)43-52(54(68)26-38-77)62-64-50(24-33-73-62)48-18-9-11-20-56(48)75-64/h1-2,5-6,9-12,18-21,24-25,33-34,42-43,54-55,58-61,66-67,75-76,81-84H,3-4,7-8,13-17,22-23,26-32,35-41,44-47H2/b5-1-,6-2+/t54-,55-,58?,59-,60+,61?,66?,67?,68-,69+,70-,71-,72+/m0/s1
InChIKey
QBYWKABDYAEEIS-DZGBGURMSA-N
Compound name
(1R,10S,13Z,22S,23S,26R,27S,32S,35E,44R,45R)-50,53-bis(9H-pyrido[3,4-b]indol-1-yl)-2,25-dioxa-8,19,30,41-tetrazadecacyclo[24.20.2.23,8.210,22.232,44.119,23.141,45.01,30.09,23.031,45]hexapentaconta-13,35,50,53-tetraene-4,10,27,32-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1162.6984 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.7057 305.3
[M+Na]+ 1185.6876 305.7
[M-H]- 1161.6911 305.2
[M+NH4]+ 1180.7322 305.4
[M+K]+ 1201.6616 305.3
[M+H-H2O]+ 1145.6957 304.8
[M+HCOO]- 1207.6966 305.6
[M+CH3COO]- 1221.7123 305.7
[M+Na-2H]- 1183.6731 305.7
[M]+ 1162.6979 306.0
[M]- 1162.6989 306.0
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.