CID 3088308

N,n'-bis(phenylalanine)cystamine bis(trifluoroacetate)

Structural Information

Molecular Formula
C22H30N4O2S2
SMILES
C1=CC=C(C(=C1)CCC(=O)N)NCCSSCCNC2=CC=CC=C2CCC(=O)N
InChI
InChI=1S/C22H30N4O2S2/c23-21(27)11-9-17-5-1-3-7-19(17)25-13-15-29-30-16-14-26-20-8-4-2-6-18(20)10-12-22(24)28/h1-8,25-26H,9-16H2,(H2,23,27)(H2,24,28)
InChIKey
LIXAXZYUDBZHBY-UHFFFAOYSA-N
Compound name
3-[2-[2-[2-[2-(3-amino-3-oxopropyl)anilino]ethyldisulfanyl]ethylamino]phenyl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.18103 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.188306 200.1
[M+Na]+ 469.170248 200.8
[M-H]- 445.173754 202.8
[M+NH4]+ 464.214853 207.3
[M+K]+ 485.144188 192.5
[M+H-H2O]+ 429.178290 189.9
[M+HCOO]- 491.179231 211.8
[M+CH3COO]- 505.194881 238.9
[M+Na-2H]- 467.155696 198.4
[M]+ 446.18048142 200.6
[M]- 446.18157858 200.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.