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]+ 447.18831 200.1
[M+Na]+ 469.17025 200.8
[M-H]- 445.17375 202.8
[M+NH4]+ 464.21485 207.3
[M+K]+ 485.14419 192.5
[M+H-H2O]+ 429.17829 189.9
[M+HCOO]- 491.17923 211.8
[M+CH3COO]- 505.19488 238.9
[M+Na-2H]- 467.15570 198.4
[M]+ 446.18048 200.6
[M]- 446.18158 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.