PubChemLite - Nhwd-870 (C29H29N7O)

Structural Information

Molecular Formula

SMILES

CC1=C(N(N=N1)C)C2=CC3=C(C4=C(N3[C@@H](C5CCOCC5)C6=CC=CC=C6)C=C7C(=C4)C=NN7C)N=C2

InChI

InChI=1S/C29H29N7O/c1-18-28(35(3)33-32-18)22-14-26-27(30-16-22)23-13-21-17-31-34(2)24(21)15-25(23)36(26)29(19-7-5-4-6-8-19)20-9-11-37-12-10-20/h4-8,13-17,20,29H,9-12H2,1-3H3/t29-/m1/s1

InChIKey

YMSCCGUMGIFOSI-GDLZYMKVSA-N

Compound name

5-(3,5-dimethyltriazol-4-yl)-12-methyl-8-[(S)-oxan-4-yl(phenyl)methyl]-3,8,12,13-tetrazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2(7),3,5,10,13,15-heptaene

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]+	492.25063	218.5
[M+Na]+	514.23257	229.3
[M-H]-	490.23607	228.2
[M+NH4]+	509.27717	222.8
[M+K]+	530.20651	221.0
[M+H-H2O]+	474.24061	205.8
[M+HCOO]-	536.24155	229.8
[M+CH3COO]-	550.25720	225.7
[M+Na-2H]-	512.21802	213.2
[M]+	491.24280	223.1
[M]-	491.24390	223.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.25063

218.5

[M+Na]+

514.23257

229.3

[M-H]-

490.23607

228.2

[M+NH4]+

509.27717

222.8

[M+K]+

530.20651

221.0

[M+H-H2O]+

474.24061

205.8

[M+HCOO]-

536.24155

229.8

[M+CH3COO]-

550.25720

225.7

[M+Na-2H]-

512.21802

213.2

[M]+

491.24280

223.1

[M]-

491.24390

223.1

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

Nhwd-870

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe