CID 135554458

7hmd7m29ri

Structural Information

Molecular Formula
C44H64N4O23S3
SMILES
CC[C@H](C)C(=O)O[C@@H](C)[C@]1([C@@H](OC(C[C@@H]1OC)O[C@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)C(C(C)SC[C@@H](C(=O)O)NC(=O)C)NC(=S)SC[C@@H](C(=O)O)NC(=O)C)COC(=O)C)[C@]3(CC(=O)C(=N)C(=C3O)C(=O)O)O)O)C)O
InChI
InChI=1S/C44H64N4O23S3/c1-10-16(2)40(61)68-19(5)44(64)18(4)67-28(11-27(44)65-9)70-34-32(53)36(43(63)12-25(52)30(45)29(35(43)54)39(59)60)69-26(13-66-22(8)51)33(34)71-41(62)31(17(3)73-14-23(37(55)56)46-20(6)49)48-42(72)74-15-24(38(57)58)47-21(7)50/h16-19,23-24,26-28,31-34,36,45,53-54,63-64H,10-15H2,1-9H3,(H,46,49)(H,47,50)(H,48,72)(H,55,56)(H,57,58)(H,59,60)/t16-,17?,18-,19-,23-,24-,26+,27-,28?,31?,32+,33+,34-,36+,43+,44-/m0/s1
InChIKey
LEXZTVQVBNSLSG-OWVLXQSESA-N
Compound name
(3S)-3-[(2R,3R,4S,5R,6R)-5-[3-[(2R)-2-acetamido-2-carboxyethyl]sulfanyl-2-[[(2R)-2-acetamido-2-carboxyethyl]sulfanylcarbothioylamino]butanoyl]oxy-6-(acetyloxymethyl)-3-hydroxy-4-[(4S,5S,6S)-5-hydroxy-4-methoxy-6-methyl-5-[(1S)-1-[(2S)-2-methylbutanoyl]oxyethyl]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

1
References

4
Patents

1112.3124 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.3197 291.0
[M+Na]+ 1135.3016 289.6
[M-H]- 1111.3051 300.2
[M+NH4]+ 1130.3462 294.4
[M+K]+ 1151.2756 281.6
[M+H-H2O]+ 1095.3097 279.3
[M+HCOO]- 1157.3106 294.6
[M+CH3COO]- 1171.3263 296.8
[M+Na-2H]- 1133.2871 332.2
[M]+ 1112.3119 320.2
[M]- 1112.3129 320.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe