CID 6509753

Manzamine a

Structural Information

Molecular Formula
C36H44N4O
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C\C1)([C@H]4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=NC=CC7=C6NC8=CC=CC=C78
InChI
InChI=1S/C36H44N4O/c41-36-18-10-4-1-2-5-11-20-39-22-17-30(35(25-39)23-26-13-7-3-6-12-21-40(26)34(35)36)29(24-36)32-33-28(16-19-37-32)27-14-8-9-15-31(27)38-33/h1,4,7-9,13-16,19,24,26,30,34,38,41H,2-3,5-6,10-12,17-18,20-23,25H2/b4-1-,13-7-/t26-,30-,34+,35-,36-/m0/s1
InChIKey
FUCSLKWLLSEMDQ-MKYGIPPKSA-N
Compound name
(1R,2R,4R,5Z,12R,13S,16Z)-25-(9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

76
References

426
Patents

548.3515 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.35878 220.8
[M+Na]+ 571.34072 222.1
[M-H]- 547.34422 219.9
[M+NH4]+ 566.38532 223.4
[M+K]+ 587.31466 218.2
[M+H-H2O]+ 531.34876 212.5
[M+HCOO]- 593.34970 218.0
[M+CH3COO]- 607.36535 218.2
[M+Na-2H]- 569.32617 212.5
[M]+ 548.35095 214.0
[M]- 548.35205 214.0
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

patents stripe