CID 53246986

1311385-35-9

Structural Information

Molecular Formula
C13H17N5O5S
SMILES
C[C@@H](C(=O)N[C@]1(C[C@H]([C@@H]2[C@H]1[C@H]2C(=O)O)SC3=NC=NN3)C(=O)O)N
InChI
InChI=1S/C13H17N5O5S/c1-4(14)9(19)17-13(11(22)23)2-5(24-12-15-3-16-18-12)6-7(8(6)13)10(20)21/h3-8H,2,14H2,1H3,(H,17,19)(H,20,21)(H,22,23)(H,15,16,18)/t4-,5+,6-,7-,8-,13-/m0/s1
InChIKey
BBGHHIUQOKQCBW-LDZWZCGGSA-N
Compound name
(1R,2S,4R,5R,6R)-2-[[(2S)-2-aminopropanoyl]amino]-4-(1H-1,2,4-triazol-5-ylsulfanyl)bicyclo[3.1.0]hexane-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

60
Patents

355.09503 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.10231 177.8
[M+Na]+ 378.08425 182.4
[M+NH4]+ 373.12885 182.4
[M+K]+ 394.05819 184.1
[M-H]- 354.08775 181.8
[M+Na-2H]- 376.06970 179.9
[M]+ 355.09448 180.4
[M]- 355.09558 180.4
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

patents stripe