CID 6481123

(5-methylpyrazin-2-yl)methyl[?]ol

Structural Information

Molecular Formula
C31H46N4O
SMILES
CC1=CN=C(C=N1)CC2=C[C@]3(CC/C=C\CCCCN4CC[C@@H]2[C@]5(C4)C3N6CCCCCC[C@H]6C5)O
InChI
InChI=1S/C31H46N4O/c1-24-21-33-26(22-32-24)18-25-19-31(36)14-9-5-2-3-6-10-15-34-17-13-28(25)30(23-34)20-27-12-8-4-7-11-16-35(27)29(30)31/h2,5,19,21-22,27-29,36H,3-4,6-18,20,23H2,1H3/b5-2-/t27-,28-,29?,30-,31-/m0/s1
InChIKey
BRVOGDOITKKIPQ-MBLQBYMOSA-N
Compound name
(1S,2R,4S,13S,16Z)-25-[(5-methylpyrazin-2-yl)methyl]-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-16,25-dien-13-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.36716 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.37444 213.6
[M+Na]+ 513.35638 214.4
[M-H]- 489.35988 211.8
[M+NH4]+ 508.40098 216.2
[M+K]+ 529.33032 211.7
[M+H-H2O]+ 473.36442 205.9
[M+HCOO]- 535.36536 211.1
[M+CH3COO]- 549.38101 211.4
[M+Na-2H]- 511.34183 206.3
[M]+ 490.36661 206.4
[M]- 490.36771 206.4
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.