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]+ 464.206096 210.4
[M+Na]+ 486.188038 206.7
[M-H]- 462.191544 207.4
[M+NH4]+ 481.232643 215.0
[M+K]+ 502.161978 206.4
[M+H-H2O]+ 446.196080 202.4
[M+HCOO]- 508.197021 217.1
[M+CH3COO]- 522.212671 235.1
[M+Na-2H]- 484.173486 201.2
[M]+ 463.19827142 210.8
[M]- 463.19936858 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.