CID 87403765

115888-13-6

Structural Information

Molecular Formula
C12H22N4O6S2
SMILES
C[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)O)NC(=O)[C@H](C)N)C(=O)O)N
InChI
InChI=1S/C12H22N4O6S2/c1-5(13)9(17)15-7(11(19)20)3-23-24-4-8(12(21)22)16-10(18)6(2)14/h5-8H,3-4,13-14H2,1-2H3,(H,15,17)(H,16,18)(H,19,20)(H,21,22)/t5-,6-,7-,8-/m0/s1
InChIKey
OEQVHDKNSGDYCV-XAMCCFCMSA-N
Compound name
(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-2-carboxyethyl]disulfanyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

382.09808 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.10536 181.6
[M+Na]+ 405.08730 177.8
[M+NH4]+ 400.13190 181.5
[M+K]+ 421.06124 178.5
[M-H]- 381.09080 175.5
[M+Na-2H]- 403.07275 176.1
[M]+ 382.09753 178.7
[M]- 382.09863 178.7
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

patents stripe