PubChemLite - Schembl14014682 (C28H29N7O3)

Structural Information

Molecular Formula

SMILES

COC1=CC(=CC(=C1)COC2=CC=C(C=C2)C3=C(N4C(=C(C=N4)C5=NNN=N5)N=C3)C6CCCCC6)OC

InChI

InChI=1S/C28H29N7O3/c1-36-22-12-18(13-23(14-22)37-2)17-38-21-10-8-19(9-11-21)24-15-29-28-25(27-31-33-34-32-27)16-30-35(28)26(24)20-6-4-3-5-7-20/h8-16,20H,3-7,17H2,1-2H3,(H,31,32,33,34)

InChIKey

BYZMNXBATMNULL-UHFFFAOYSA-N

Compound name

7-cyclohexyl-6-[4-[(3,5-dimethoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)pyrazolo[1,5-a]pyrimidine

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]+	512.24048	220.4
[M+Na]+	534.22242	226.9
[M-H]-	510.22592	227.5
[M+NH4]+	529.26702	219.7
[M+K]+	550.19636	218.1
[M+H-H2O]+	494.23046	205.1
[M+HCOO]-	556.23140	230.7
[M+CH3COO]-	570.24705	225.2
[M+Na-2H]-	532.20787	217.3
[M]+	511.23265	221.1
[M]-	511.23375	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.24048

220.4

[M+Na]+

534.22242

226.9

[M-H]-

510.22592

227.5

[M+NH4]+

529.26702

219.7

[M+K]+

550.19636

218.1

[M+H-H2O]+

494.23046

205.1

[M+HCOO]-

556.23140

230.7

[M+CH3COO]-

570.24705

225.2

[M+Na-2H]-

532.20787

217.3

[M]+

511.23265

221.1

[M]-

511.23375

221.1

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

Schembl14014682

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe