CID 17753819

Ns00071974

Structural Information

Molecular Formula
C13H21N3O7S2
SMILES
C[S@@](=O)C[C@H](C(=O)O)N1[C@@H]([C@@H](C1=O)NC(=O)CCC[C@@H](C(=O)O)N)S
InChI
InChI=1S/C13H21N3O7S2/c1-25(23)5-7(13(21)22)16-10(18)9(11(16)24)15-8(17)4-2-3-6(14)12(19)20/h6-7,9,11,24H,2-5,14H2,1H3,(H,15,17)(H,19,20)(H,21,22)/t6-,7+,9+,11+,25+/m0/s1
InChIKey
UFLVUEXXBDLOEJ-PESMXUNJSA-N
Compound name
(2S)-2-amino-6-[[(3R,4R)-1-[(1S)-1-carboxy-2-[(R)-methylsulfinyl]ethyl]-2-oxo-4-sulfanylazetidin-3-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.0821 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.08938 191.3
[M+Na]+ 418.07132 187.0
[M-H]- 394.07482 186.6
[M+NH4]+ 413.11592 190.5
[M+K]+ 434.04526 188.2
[M+H-H2O]+ 378.07936 175.0
[M+HCOO]- 440.08030 191.3
[M+CH3COO]- 454.09595 223.2
[M+Na-2H]- 416.05677 181.0
[M]+ 395.08155 199.4
[M]- 395.08265 199.4
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.