CID 6480355

Manzamine a n-oxide

Structural Information

Molecular Formula
C36H44N4O2
SMILES
C1CCN2CC[C@H]3C(=C[C@@](CC/C=C/C1)(C4[C@]3(C2)C[C@H]/5N4CCCC/C=C5)O)C6=C7C(=C8C=CC=CC8=N7)C=CN6O
InChI
InChI=1S/C36H44N4O2/c41-36-18-10-4-1-2-5-11-19-38-21-17-30(35(25-38)23-26-13-7-3-6-12-20-39(26)34(35)36)29(24-36)33-32-28(16-22-40(33)42)27-14-8-9-15-31(27)37-32/h1,4,7-9,13-16,22,24,26,30,34,41-42H,2-3,5-6,10-12,17-21,23,25H2/b4-1+,13-7-/t26-,30-,34?,35-,36-/m0/s1
InChIKey
MOCDNZCBLQECMG-GUZLZNKRSA-N
Compound name
(1R,2R,4R,5Z,13S,16E)-25-(2-hydroxypyrido[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

1
References

0
Patents

564.34644 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.35372 224.2
[M+Na]+ 587.33566 225.7
[M-H]- 563.33916 223.4
[M+NH4]+ 582.38026 226.6
[M+K]+ 603.30960 222.2
[M+H-H2O]+ 547.34370 216.1
[M+HCOO]- 609.34464 221.3
[M+CH3COO]- 623.36029 221.5
[M+Na-2H]- 585.32111 215.7
[M]+ 564.34589 218.1
[M]- 564.34699 218.1
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.