CID 444455

Gshna

Structural Information

Molecular Formula
C19H33N3O8S
SMILES
CCCCC[C@@H]1[C@H](C[C@@H](O1)O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N
InChI
InChI=1S/C19H33N3O8S/c1-2-3-4-5-13-14(8-17(26)30-13)31-10-12(18(27)21-9-16(24)25)22-15(23)7-6-11(20)19(28)29/h11-14,17,26H,2-10,20H2,1H3,(H,21,27)(H,22,23)(H,24,25)(H,28,29)/t11-,12-,13+,14-,17+/m0/s1
InChIKey
ICRIFHIWWXQBPY-JEJJNBGPSA-N
Compound name
(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R,3S,5R)-5-hydroxy-2-pentyloxolan-3-yl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

463.19882 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.20610 210.4
[M+Na]+ 486.18804 206.7
[M-H]- 462.19154 207.4
[M+NH4]+ 481.23264 215.0
[M+K]+ 502.16198 206.4
[M+H-H2O]+ 446.19608 202.4
[M+HCOO]- 508.19702 217.1
[M+CH3COO]- 522.21267 235.1
[M+Na-2H]- 484.17349 201.2
[M]+ 463.19827 210.8
[M]- 463.19937 210.8
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

No patent data available for this compound.