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,3S,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,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 294.7
[M+Na]+ 993.27749 293.7
[M-H]- 969.28099 295.4
[M+NH4]+ 988.32209 295.7
[M+K]+ 1009.2514 294.8
[M+H-H2O]+ 953.28553 286.8
[M+HCOO]- 1015.2865 295.9
[M+CH3COO]- 1029.3021 298.2
[M+Na-2H]- 991.26294 329.8
[M]+ 970.28772 303.2
[M]- 970.28882 303.2
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