CID 93485891

Pd041420

Structural Information

Molecular Formula
C19H28N4O9S
SMILES
CC(=O)OC[C@@H]1CS[C@@H]2[C@@H](C(=O)N2[C@@H]1C(=O)O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN
InChI
InChI=1S/C19H28N4O9S/c1-9(24)32-7-10-8-33-17-14(16(27)23(17)15(10)19(30)31)22-12(25)5-3-2-4-11(18(28)29)21-13(26)6-20/h10-11,14-15,17H,2-8,20H2,1H3,(H,21,26)(H,22,25)(H,28,29)(H,30,31)/t10-,11+,14-,15+,17-/m1/s1
InChIKey
JDAREAJBQYNCGO-UPMYTKPLSA-N
Compound name
(2S,3R,6R,7R)-3-(acetyloxymethyl)-7-[[(6S)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.1577 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.16498 214.6
[M+Na]+ 511.14692 208.0
[M-H]- 487.15042 210.3
[M+NH4]+ 506.19152 210.6
[M+K]+ 527.12086 212.3
[M+H-H2O]+ 471.15496 198.5
[M+HCOO]- 533.15590 217.3
[M+CH3COO]- 547.17155 244.8
[M+Na-2H]- 509.13237 205.5
[M]+ 488.15715 222.6
[M]- 488.15825 222.6
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.