CID 6474736

(1r,2r,13r,15e)-25-(9h-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-15,25-dien-13-ol

Structural Information

Molecular Formula
C36H44N4O2
SMILES
C1CC/C=C/C[C@]2(C=C([C@@H]3CCN(CC1)C[C@]34C2N5CCCC6CCC5(C4)O6)C7=NC=CC8=C7NC9=CC=CC=C89)O
InChI
InChI=1S/C36H44N4O2/c41-35-16-7-3-1-2-4-8-19-39-21-15-29(34(24-39)23-36-17-13-25(42-36)10-9-20-40(36)33(34)35)28(22-35)31-32-27(14-18-37-31)26-11-5-6-12-30(26)38-32/h3,5-7,11-12,14,18,22,25,29,33,38,41H,1-2,4,8-10,13,15-17,19-21,23-24H2/b7-3+/t25?,29-,33?,34-,35+,36?/m0/s1
InChIKey
LTHNBVUUIACFHR-BOXKTTIOSA-N
Compound name
(1R,2R,13R,15E)-25-(9H-pyrido[3,4-b]indol-1-yl)-28-oxa-11,22-diazahexacyclo[11.11.2.12,22.14,7.02,12.04,11]octacosa-15,25-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.34644 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.35372 217.4
[M+Na]+ 587.33566 221.2
[M-H]- 563.33916 219.8
[M+NH4]+ 582.38026 227.2
[M+K]+ 603.30960 211.9
[M+H-H2O]+ 547.34370 204.7
[M+HCOO]- 609.34464 213.4
[M+CH3COO]- 623.36029 218.9
[M+Na-2H]- 585.32111 210.4
[M]+ 564.34589 205.9
[M]- 564.34699 205.9
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.