PubChemLite - Db02559 (C17H33N5)

Structural Information

Molecular Formula

SMILES

C1CC[C@H]2[C@H](C1)CCN2C[C@H]3CC[C@H]4[C@@H](C3)[C@@H](N[C@@H](N4)N)N

InChI

InChI=1S/C17H33N5/c18-16-13-9-11(5-6-14(13)20-17(19)21-16)10-22-8-7-12-3-1-2-4-15(12)22/h11-17,20-21H,1-10,18-19H2/t11-,12+,13+,14-,15-,16+,17+/m0/s1

InChIKey

HDQIGGQUKAQTGU-SZTTVXCBSA-N

Compound name

(2R,4R,4aR,6S,8aS)-6-[[(3aR,7aS)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinazoline-2,4-diamine

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]+	308.28088	176.4
[M+Na]+	330.26282	176.6
[M-H]-	306.26632	174.4
[M+NH4]+	325.30742	188.1
[M+K]+	346.23676	169.7
[M+H-H2O]+	290.27086	166.9
[M+HCOO]-	352.27180	180.9
[M+CH3COO]-	366.28745	181.1
[M+Na-2H]-	328.24827	172.6
[M]+	307.27305	158.6
[M]-	307.27415	158.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

308.28088

176.4

[M+Na]+

330.26282

176.6

[M-H]-

306.26632

174.4

[M+NH4]+

325.30742

188.1

[M+K]+

346.23676

169.7

[M+H-H2O]+

290.27086

166.9

[M+HCOO]-

352.27180

180.9

[M+CH3COO]-

366.28745

181.1

[M+Na-2H]-

328.24827

172.6

[M]+

307.27305

158.6

[M]-

307.27415

158.6

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

Db02559

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe