CID 23646577

(20s)-19,20,21,22-tetrahydro-19-oxo-5h-18,20-ethano-12,14-etheno-6,10-metheno-18h-benz[d]imidazo[4,3-k][1,6,9,12]oxatriaza-cyclooctadecosine-9-carbonitrile

Structural Information

Molecular Formula
C26H21N5O2
SMILES
C1CN2C3=CC=CC4=C3C=C(C=C4)OC5=C(C=CC(=C5)CN6C=NC=C6CN[C@H]1C2=O)C#N
InChI
InChI=1S/C26H21N5O2/c27-12-19-5-4-17-10-25(19)33-21-7-6-18-2-1-3-24(22(18)11-21)31-9-8-23(26(31)32)29-14-20-13-28-16-30(20)15-17/h1-7,10-11,13,16,23,29H,8-9,14-15H2/t23-/m1/s1
InChIKey
USPFJPDEADLGIG-HSZRJFAPSA-N
Compound name
(5R)-30-oxo-19-oxa-2,6,10,12-tetrazahexacyclo[18.6.2.12,5.114,18.08,12.023,27]triaconta-1(26),8,10,14(29),15,17,20(28),21,23(27),24-decaene-17-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

435.16953 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.17681 193.3
[M+Na]+ 458.15875 204.4
[M-H]- 434.16225 189.0
[M+NH4]+ 453.20335 200.8
[M+K]+ 474.13269 191.9
[M+H-H2O]+ 418.16679 180.3
[M+HCOO]- 480.16773 196.9
[M+CH3COO]- 494.18338 197.7
[M+Na-2H]- 456.14420 194.6
[M]+ 435.16898 187.5
[M]- 435.17008 187.5
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.