CID 6481125

(1-oxidopyridin-1-ium-3-yl)methyl[?]ol

Structural Information

Molecular Formula
C31H45N3O2
SMILES
C1CCCN2[C@@H](CC1)C[C@]34C2[C@@]5(CC/C=C\CCCCN(C3)CC[C@H]4C(=C5)CC6=C[N+](=CC=C6)[O-])O
InChI
InChI=1S/C31H45N3O2/c35-31-15-8-4-1-2-5-9-16-32-19-14-28(26(21-31)20-25-12-11-17-33(36)23-25)30(24-32)22-27-13-7-3-6-10-18-34(27)29(30)31/h1,4,11-12,17,21,23,27-29,35H,2-3,5-10,13-16,18-20,22,24H2/b4-1-/t27-,28-,29?,30-,31-/m0/s1
InChIKey
NKQHDLNOYCMSBK-KJIMXUKTSA-N
Compound name
(1S,2R,4S,13S,16Z)-25-[(1-oxidopyridin-1-ium-3-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

491.35117 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.35845 210.7
[M+Na]+ 514.34039 210.6
[M-H]- 490.34389 209.0
[M+NH4]+ 509.38499 213.3
[M+K]+ 530.31433 206.2
[M+H-H2O]+ 474.34843 205.4
[M+HCOO]- 536.34937 208.5
[M+CH3COO]- 550.36502 208.5
[M+Na-2H]- 512.32584 204.8
[M]+ 491.35062 202.4
[M]- 491.35172 202.4
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.