CID 6481122

Pyrazin-2-ylmethyl[?]ol

Structural Information

Molecular Formula
C30H44N4O
SMILES
C1CCCN2[C@@H](CC1)C[C@]34C2[C@@]5(CC/C=C\CCCCN(C3)CC[C@H]4C(=C5)CC6=NC=CN=C6)O
InChI
InChI=1S/C30H44N4O/c35-30-13-8-4-1-2-5-9-16-33-18-12-27(24(20-30)19-25-22-31-14-15-32-25)29(23-33)21-26-11-7-3-6-10-17-34(26)28(29)30/h1,4,14-15,20,22,26-28,35H,2-3,5-13,16-19,21,23H2/b4-1-/t26-,27-,28?,29-,30-/m0/s1
InChIKey
AWHQNKGWWPHZDY-UULJHFLSSA-N
Compound name
(1S,2R,4S,13S,16Z)-25-(pyrazin-2-ylmethyl)-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

476.3515 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.35878 209.5
[M+Na]+ 499.34072 210.1
[M-H]- 475.34422 207.6
[M+NH4]+ 494.38532 212.2
[M+K]+ 515.31466 207.6
[M+H-H2O]+ 459.34876 201.7
[M+HCOO]- 521.34970 207.3
[M+CH3COO]- 535.36535 207.5
[M+Na-2H]- 497.32617 202.9
[M]+ 476.35095 202.1
[M]- 476.35205 202.1
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.