CID 131834040

(4-{2-[(1r,16z,24z,29z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.0,.0(2),(2)]heptatriaconta-16,24,29-trien-12-yl]propyl}-2-methoxycyclohexyl)oxidanesulfonic acid

Structural Information

Molecular Formula
C51H79NO17S
SMILES
CC1CCC2CC(/C(=C\C3C(O3)/C=C\C(CC(C(=O)C(C(/C(=C\C(C(=O)CC(OC(=O)C4CCCCN4C(=O)C(=O)[C@@]1(O2)O)C(C)CC5CCC(C(C5)OC)OS(=O)(=O)O)C)/C)O)OC)C)C)/C)OC
InChI
InChI=1S/C51H79NO17S/c1-28-14-18-39-44(66-39)24-31(4)41(63-8)26-36-17-15-34(7)51(59,68-36)48(56)49(57)52-20-12-11-13-37(52)50(58)67-42(30(3)23-35-16-19-40(43(25-35)64-9)69-70(60,61)62)27-38(53)29(2)22-33(6)46(55)47(65-10)45(54)32(5)21-28/h14,18,22,24,28-30,32,34-37,39-44,46-47,55,59H,11-13,15-17,19-21,23,25-27H2,1-10H3,(H,60,61,62)/b18-14-,31-24-,33-22-/t28?,29?,30?,32?,34?,35?,36?,37?,39?,40?,41?,42?,43?,44?,46?,47?,51-/m1/s1
InChIKey
XTRFTZCQEPQFEB-UUHZDZFISA-N
Compound name
[4-[2-[(1R,16Z,24Z,29Z)-1,18-dihydroxy-19,31-dimethoxy-15,17,21,23,30,36-hexamethyl-2,3,10,14,20-pentaoxo-11,27,37-trioxa-4-azatetracyclo[31.3.1.04,9.026,28]heptatriaconta-16,24,29-trien-12-yl]propyl]-2-methoxycyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1009.5069 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5142 316.8
[M+Na]+ 1032.4961 317.2
[M+NH4]+ 1027.5407 316.8
[M+K]+ 1048.4701 321.4
[M-H]- 1008.4996 311.7
[M+Na-2H]- 1030.4816 334.7
[M]+ 1009.5064 315.9
[M]- 1009.5074 315.9
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.