PubChemLite - Chembl1081399 (C27H54N8O2)

Structural Information

Molecular Formula

SMILES

C[C@@H](CN[C@@H](C)CN[C@@H](C)CN[C@@H](C)CN[C@@H](C)CN[C@@H](CC1=CC=C(C=C1)O)CNCCC(=O)N)N

InChI

InChI=1S/C27H54N8O2/c1-19(28)13-31-20(2)14-32-21(3)15-33-22(4)16-34-23(5)17-35-25(18-30-11-10-27(29)37)12-24-6-8-26(36)9-7-24/h6-9,19-23,25,30-36H,10-18,28H2,1-5H3,(H2,29,37)/t19-,20-,21-,22-,23-,25-/m0/s1

InChIKey

GYLSVRLYVXRLCN-RYBBFAMKSA-N

Compound name

3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropyl]amino]propyl]amino]propyl]amino]propyl]amino]propyl]amino]-3-(4-hydroxyphenyl)propyl]amino]propanamide

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]+	523.44423	231.6
[M+Na]+	545.42617	223.6
[M-H]-	521.42967	230.1
[M+NH4]+	540.47077	236.6
[M+K]+	561.40011	224.2
[M+H-H2O]+	505.43421	220.2
[M+HCOO]-	567.43515	223.3
[M+CH3COO]-	581.45080	273.6
[M+Na-2H]-	543.41162	223.2
[M]+	522.43640	226.3
[M]-	522.43750	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.44423

231.6

[M+Na]+

545.42617

223.6

[M-H]-

521.42967

230.1

[M+NH4]+

540.47077

236.6

[M+K]+

561.40011

224.2

[M+H-H2O]+

505.43421

220.2

[M+HCOO]-

567.43515

223.3

[M+CH3COO]-

581.45080

273.6

[M+Na-2H]-

543.41162

223.2

[M]+

522.43640

226.3

[M]-

522.43750

226.3

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

Chembl1081399

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe