CID 145994624

Leptazoline b

Structural Information

Molecular Formula
C16H21ClN2O7
SMILES
C[C@H]1[C@@H](N=C(O1)C2=C(C=CC(=C2)Cl)O)[C@@H]([C@@H](C(=O)NC(CO)CO)O)O
InChI
InChI=1S/C16H21ClN2O7/c1-7-12(13(23)14(24)15(25)18-9(5-20)6-21)19-16(26-7)10-4-8(17)2-3-11(10)22/h2-4,7,9,12-14,20-24H,5-6H2,1H3,(H,18,25)/t7-,12+,13-,14-/m0/s1
InChIKey
DQWZJXAZNNVHLN-MBTXQYBYSA-N
Compound name
(2S,3S)-3-[(4S,5S)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-N-(1,3-dihydroxypropan-2-yl)-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.10373 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.11101 185.3
[M+Na]+ 411.09295 189.2
[M-H]- 387.09645 185.3
[M+NH4]+ 406.13755 192.9
[M+K]+ 427.06689 186.8
[M+H-H2O]+ 371.10099 179.3
[M+HCOO]- 433.10193 192.8
[M+CH3COO]- 447.11758 211.3
[M+Na-2H]- 409.07840 181.0
[M]+ 388.10318 186.4
[M]- 388.10428 186.4
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.