CID 443236

Mycothione

Structural Information

Molecular Formula
C34H58N4O24S2
SMILES
CC(=O)N[C@@H](CSSC[C@@H](C(=O)NC1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O)NC(=O)C)C(=O)N[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O
InChI
InChI=1S/C34H58N4O24S2/c1-7(41)35-9(31(57)37-13-17(45)15(43)11(3-39)59-33(13)61-29-25(53)21(49)19(47)22(50)26(29)54)5-63-64-6-10(36-8(2)42)32(58)38-14-18(46)16(44)12(4-40)60-34(14)62-30-27(55)23(51)20(48)24(52)28(30)56/h9-30,33-34,39-40,43-56H,3-6H2,1-2H3,(H,35,41)(H,36,42)(H,37,57)(H,38,58)/t9-,10-,11+,12+,13-,14?,15+,16+,17+,18+,19?,20?,21-,22+,23-,24+,25+,26+,27+,28+,29?,30?,33+,34+/m0/s1
InChIKey
YKSIHFDRGQQOCJ-WBIWFZFFSA-N
Compound name
(2R)-2-acetamido-3-[[(2R)-2-acetamido-3-[[(2R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]amino]-3-oxopropyl]disulfanyl]-N-[(2R,3S,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

165
Patents

970.28827 Da
Monoisotopic Mass

-11.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 971.29555 276.1
[M+Na]+ 993.27749 280.0
[M+NH4]+ 988.32209 280.2
[M+K]+ 1009.2514 280.2
[M-H]- 969.28099 273.5
[M+Na-2H]- 991.26294 306.4
[M]+ 970.28772 278.8
[M]- 970.28882 278.8
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.