CID 135612722

Antibiotic 273 a2-beta

Structural Information

Molecular Formula
C38H53N3O20S2
SMILES
C/C=C(\C(=O)O[C@@H]1[C@H](OC([C@@H]([C@@H]1O[C@H]2C[C@@H]([C@]([C@@H](O2)C)(C(C)OC(=O)C(C)C)O)OC)O)C3(CC(=O)C(=N)C(=C3O)C(=O)O)O)COC(=O)C)/NC(=S)SCC(C(=O)O)NC(=O)C
InChI
InChI=1S/C38H53N3O20S2/c1-9-19(41-36(62)63-13-20(32(47)48)40-17(6)42)35(52)61-28-22(12-56-18(7)43)59-31(37(53)11-21(44)26(39)25(30(37)46)33(49)50)27(45)29(28)60-24-10-23(55-8)38(54,15(4)57-24)16(5)58-34(51)14(2)3/h9,14-16,20,22-24,27-29,31,39,45-46,53-54H,10-13H2,1-8H3,(H,40,42)(H,41,62)(H,47,48)(H,49,50)/b19-9+,39-26?/t15-,16?,20?,22+,23-,24-,27+,28+,29-,31?,37?,38-/m0/s1
InChIKey
UEKVCJHVEJEQRK-XDXPUMBGSA-N
Compound name
3-[(3R,4S,5R,6R)-5-[(E)-2-[(2-acetamido-2-carboxyethyl)sulfanylcarbothioylamino]but-2-enoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[1-(2-methylpropanoyloxy)ethyl]oxan-2-yl]oxyoxan-2-yl]-2,3-dihydroxy-6-imino-5-oxocyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

935.26636 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 936.27364 268.6
[M+Na]+ 958.25558 268.2
[M-H]- 934.25908 274.3
[M+NH4]+ 953.30018 271.4
[M+K]+ 974.22952 259.7
[M+H-H2O]+ 918.26362 257.2
[M+HCOO]- 980.26456 272.3
[M+CH3COO]- 994.28021 275.3
[M+Na-2H]- 956.24103 306.1
[M]+ 935.26581 294.0
[M]- 935.26691 294.0
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