CID 154700026

Vnpbytopculmpl-ngbpjeiesa-n

Structural Information

Molecular Formula
C51H79NO14
SMILES
C[C@@H]/1C[C@H](C(=O)[C@@H]([C@@H](/C(=C\[C@H](C(=O)C[C@H](OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]3([C@@](CC[C@H](O3)C[C@H](C(=CC=C/C=C1)C)OC)(C)O)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C
InChI
InChI=1S/C51H79NO14/c1-30-16-12-11-13-17-31(2)41(62-8)28-37-21-22-50(7,60)51(61,66-37)47(57)48(58)52-23-15-14-18-38(52)49(59)65-42(33(4)26-36-19-20-39(53)43(27-36)63-9)29-40(54)32(3)25-35(6)45(56)46(64-10)44(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-39,41-43,45-46,53,56,60-61H,14-15,18-24,26-29H2,1-10H3/b13-11?,16-12-,31-17?,35-25-/t30-,32+,33+,34+,36-,37-,38-,39+,41+,42-,43+,45+,46-,50-,51-/m0/s1
InChIKey
VNPBYTOPCULMPL-NGBPJEIESA-N
Compound name
(1R,9S,12S,15R,16Z,18R,19R,21R,23R,24Z,30R,32S,35S)-1,18,35-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

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 930.55733 305.7
[M+Na]+ 952.53927 304.7
[M+NH4]+ 947.58387 305.1
[M+K]+ 968.51321 309.1
[M-H]- 928.54277 299.4
[M+Na-2H]- 950.52472 321.9
[M]+ 929.54950 303.9
[M]- 929.55060 303.9
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.