CID 69532

Alethine

Structural Information

Molecular Formula
C10H22N4O2S2
SMILES
C(CN)C(=O)NCCSSCCNC(=O)CCN
InChI
InChI=1S/C10H22N4O2S2/c11-3-1-9(15)13-5-7-17-18-8-6-14-10(16)2-4-12/h1-8,11-12H2,(H,13,15)(H,14,16)
InChIKey
WELIVEBWRWAGOM-UHFFFAOYSA-N
Compound name
3-amino-N-[2-[2-(3-aminopropanoylamino)ethyldisulfanyl]ethyl]propanamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

3
References

8237
Patents

294.1184 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.12568 162.7
[M+Na]+ 317.10762 163.8
[M-H]- 293.11112 159.7
[M+NH4]+ 312.15222 175.9
[M+K]+ 333.08156 158.9
[M+H-H2O]+ 277.11566 154.0
[M+HCOO]- 339.11660 174.3
[M+CH3COO]- 353.13225 208.9
[M+Na-2H]- 315.09307 160.6
[M]+ 294.11785 162.2
[M]- 294.11895 162.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe