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
1
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]+ 930.55733 301.1
[M+Na]+ 952.53927 305.7
[M-H]- 928.54277 296.6
[M+NH4]+ 947.58387 300.2
[M+K]+ 968.51321 282.9
[M+H-H2O]+ 912.54731 276.0
[M+HCOO]- 974.54825 300.9
[M+CH3COO]- 988.56390 303.4
[M+Na-2H]- 950.52472 319.8
[M]+ 929.54950 308.1
[M]- 929.55060 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.