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 286.3
[M+Na]+ 1032.4961 293.1
[M-H]- 1008.4996 283.3
[M+NH4]+ 1027.5407 286.8
[M+K]+ 1048.4701 271.6
[M+H-H2O]+ 992.50416 264.7
[M+HCOO]- 1054.5051 287.7
[M+CH3COO]- 1068.5208 290.5
[M+Na-2H]- 1030.4816 306.7
[M]+ 1009.5064 295.6
[M]- 1009.5074 295.6
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.