CID 154699709

Jmpxwmaqdnefcu-pvzhrtczsa-n

Structural Information

Molecular Formula
C51H79NO14
SMILES
C[C@@H]1CC[C@H]2C[C@H](C(=CC=C/C=C\[C@@H](C[C@](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)(C)O)C)C)OC
InChI
InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)27-37-21-19-35(6)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)25-36-20-22-39(53)43(26-36)63-9)28-40(54)32(3)24-34(5)44(55)45(64-10)46(56)50(7,60)29-30/h11-13,16-17,24,30,32-33,35-39,41-45,53,55,60-61H,14-15,18-23,25-29H2,1-10H3/b13-11?,16-12-,31-17?,34-24-/t30-,32+,33+,35+,36-,37-,38-,39+,41+,42-,43+,44+,45+,50-,51+/m0/s1
InChIKey
JMPXWMAQDNEFCU-PVZHRTCZSA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21S,23R,24Z,30R,32S,35R)-1,18,21-trihydroxy-12-[(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

929.55005 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.557326 301.1
[M+Na]+ 952.539268 305.7
[M-H]- 928.542774 296.6
[M+NH4]+ 947.583873 300.2
[M+K]+ 968.513208 282.9
[M+H-H2O]+ 912.547310 276.0
[M+HCOO]- 974.548251 300.9
[M+CH3COO]- 988.563901 303.4
[M+Na-2H]- 950.524716 319.8
[M]+ 929.54950142 308.1
[M]- 929.55059858 308.1
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

No patent data available for this compound.