PubChemLite - Nsc698955 (C33H48N6)

Structural Information

Molecular Formula

SMILES

C1C2CC3CC1CC(C2)(C3)NC4=NC(=NC(=N4)NC56CC7CC(C5)CC(C7)C6)NC89CC1CC(C8)CC(C1)C9

InChI

InChI=1S/C33H48N6/c1-19-2-21-3-20(1)11-31(10-19,12-21)37-28-34-29(38-32-13-22-4-23(14-32)6-24(5-22)15-32)36-30(35-28)39-33-16-25-7-26(17-33)9-27(8-25)18-33/h19-27H,1-18H2,(H3,34,35,36,37,38,39)

InChIKey

MFVQBTPSCNUNAI-UHFFFAOYSA-N

Compound name

2-N,4-N,6-N-tris(1-adamantyl)-1,3,5-triazine-2,4,6-triamine

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]+	529.40132	139.2
[M+Na]+	551.38326	122.0
[M-H]-	527.38676	122.9
[M+NH4]+	546.42786	147.6
[M+K]+	567.35720	116.9
[M+H-H2O]+	511.39130	110.8
[M+HCOO]-	573.39224	116.3
[M+CH3COO]-	587.40789	132.2
[M+Na-2H]-	549.36871	145.2
[M]+	528.39349	128.1
[M]-	528.39459	128.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

529.40132

139.2

[M+Na]+

551.38326

122.0

[M-H]-

527.38676

122.9

[M+NH4]+

546.42786

147.6

[M+K]+

567.35720

116.9

[M+H-H2O]+

511.39130

110.8

[M+HCOO]-

573.39224

116.3

[M+CH3COO]-

587.40789

132.2

[M+Na-2H]-

549.36871

145.2

[M]+

528.39349

128.1

[M]-

528.39459

128.1

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

Nsc698955

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe