CID 6474735

Ent-8-hydroxymanzamine a

Structural Information

Molecular Formula
C36H44N4O2
SMILES
C1CC/C=C/C[C@]2(C=C([C@@H]3CCN(CC1)C[C@]34C2N5CCCC/C=C\[C@H]5C4)C6=NC=CC7=C6NC8=C7C=CC=C8O)O
InChI
InChI=1S/C36H44N4O2/c41-30-14-11-13-26-27-15-18-37-32(33(27)38-31(26)30)28-23-36(42)17-8-4-1-2-5-9-19-39-21-16-29(28)35(24-39)22-25-12-7-3-6-10-20-40(25)34(35)36/h4,7-8,11-15,18,23,25,29,34,38,41-42H,1-3,5-6,9-10,16-17,19-22,24H2/b8-4+,12-7-/t25-,29-,34?,35-,36+/m0/s1
InChIKey
XDZDAYBGELODPR-TVYSFHEJSA-N
Compound name
(1R,2R,4R,5Z,13R,15E)-25-(8-hydroxy-9H-pyrido[3,4-b]indol-1-yl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,15,25-trien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

564.34644 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.35372 223.1
[M+Na]+ 587.33566 224.5
[M-H]- 563.33916 221.9
[M+NH4]+ 582.38026 225.2
[M+K]+ 603.30960 220.8
[M+H-H2O]+ 547.34370 215.3
[M+HCOO]- 609.34464 219.7
[M+CH3COO]- 623.36029 220.2
[M+Na-2H]- 585.32111 214.7
[M]+ 564.34589 216.5
[M]- 564.34699 216.5
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.