CID 105082

(2r)-2-acetamido-3-[(2r,3s,4r)-3-hydroxy-2-[(1s)-1-hydroxy-3-methyl-butyl]-4-methyl-5-oxo-pyrrolidine-2-carbonyl]sulfanyl-propanoic acid

Structural Information

Molecular Formula
C16H26N2O7S
SMILES
C[C@@H]1[C@@H]([C@](NC1=O)([C@H](CC(C)C)O)C(=O)SC[C@@H](C(=O)O)NC(=O)C)O
InChI
InChI=1S/C16H26N2O7S/c1-7(2)5-11(20)16(12(21)8(3)13(22)18-16)15(25)26-6-10(14(23)24)17-9(4)19/h7-8,10-12,20-21H,5-6H2,1-4H3,(H,17,19)(H,18,22)(H,23,24)/t8-,10+,11+,12+,16-/m1/s1
InChIKey
KZZNIEYFCKAJPQ-VRKAVTRVSA-N
Compound name
(2R)-2-acetamido-3-[(2R,3S,4R)-3-hydroxy-2-[(1S)-1-hydroxy-3-methylbutyl]-4-methyl-5-oxopyrrolidine-2-carbonyl]sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

390.14606 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.15334 187.7
[M+Na]+ 413.13528 188.8
[M-H]- 389.13878 183.3
[M+NH4]+ 408.17988 198.2
[M+K]+ 429.10922 187.4
[M+H-H2O]+ 373.14332 183.7
[M+HCOO]- 435.14426 192.1
[M+CH3COO]- 449.15991 214.4
[M+Na-2H]- 411.12073 179.4
[M]+ 390.14551 187.7
[M]- 390.14661 187.7
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.