PubChemLite - Hydroxymethyl[?]ol (C26H40N2O2)

Structural Information

Molecular Formula

SMILES

C1CCN2CC[C@H]3C(=C[C@](CC/C=C\C1)([C@@H]4[C@@]3(C2)C[C@@H]/5N4CCCC/C=C5)O)CO

InChI

InChI=1S/C26H40N2O2/c29-19-21-17-26(30)13-8-4-1-2-5-9-14-27-16-12-23(21)25(20-27)18-22-11-7-3-6-10-15-28(22)24(25)26/h1,4,7,11,17,22-24,29-30H,2-3,5-6,8-10,12-16,18-20H2/b4-1-,11-7-/t22-,23+,24+,25-,26-/m1/s1

InChIKey

HRIGHPKJBOCXKN-GSNOJGLBSA-N

Compound name

(1R,2S,4S,5Z,12S,13R,16Z)-25-(hydroxymethyl)-11,22-diazapentacyclo[11.11.2.12,22.02,12.04,11]heptacosa-5,16,25-trien-13-ol

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	413.31628	205.0
[M+Na]+	435.29822	206.4
[M-H]-	411.30172	202.9
[M+NH4]+	430.34282	210.3
[M+K]+	451.27216	204.2
[M+H-H2O]+	395.30626	199.6
[M+HCOO]-	457.30720	204.0
[M+CH3COO]-	471.32285	204.0
[M+Na-2H]-	433.28367	199.1
[M]+	412.30845	198.4
[M]-	412.30955	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

413.31628

205.0

[M+Na]+

435.29822

206.4

[M-H]-

411.30172

202.9

[M+NH4]+

430.34282

210.3

[M+K]+

451.27216

204.2

[M+H-H2O]+

395.30626

199.6

[M+HCOO]-

457.30720

204.0

[M+CH3COO]-

471.32285

204.0

[M+Na-2H]-

433.28367

199.1

[M]+

412.30845

198.4

[M]-

412.30955

198.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Hydroxymethyl[?]ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe