CID 126961189

Gassh

Structural Information

Molecular Formula
C10H18N4O5S2
SMILES
C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N
InChI
InChI=1S/C10H18N4O5S2/c11-5(10(18)19)1-2-8(16)14-6(4-21-20)9(17)13-3-7(12)15/h5-6,20H,1-4,11H2,(H2,12,15)(H,13,17)(H,14,16)(H,18,19)/t5-,6-/m0/s1
InChIKey
BGNRTMCCDBRFLL-WDSKDSINSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-[(2-amino-2-oxoethyl)amino]-3-(disulfanyl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

338.07187 Da
Monoisotopic Mass

-4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.07915 173.3
[M+Na]+ 361.06109 172.3
[M-H]- 337.06459 168.6
[M+NH4]+ 356.10569 183.0
[M+K]+ 377.03503 169.5
[M+H-H2O]+ 321.06913 164.6
[M+HCOO]- 383.07007 180.3
[M+CH3COO]- 397.08572 215.4
[M+Na-2H]- 359.04654 167.8
[M]+ 338.07132 171.3
[M]- 338.07242 171.3
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.