CID 154699649

Ns00117910

Structural Information

Molecular Formula
C51H64N4O14
SMILES
CC1C=C/C=C(/C(=O)NC2=C3C(=C4C(=C(C(=C5C4=C(C(O5)(O/C=C\C(C(C(C(C(C(C1O)CO)O)C)OC(=O)C)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)\C
InChI
InChI=1S/C51H64N4O14/c1-24(2)22-54-15-17-55(18-16-54)31-20-33(58)39-35(21-31)68-48-40(52-39)36-37-44(61)29(7)47-38(36)49(63)51(9,69-47)66-19-14-34(65-10)27(5)46(67-30(8)57)28(6)43(60)32(23-56)42(59)25(3)12-11-13-26(4)50(64)53-41(48)45(37)62/h11-14,19-21,24-25,27-28,32,34,42-43,46,56,59-61,63H,15-18,22-23H2,1-10H3,(H,53,64)/b12-11?,19-14-,26-13+
InChIKey
HNEKUEDJYZJXGQ-XHYMALBCSA-N
Compound name
[(9Z,21E)-2,6,15,17-tetrahydroxy-16-(hydroxymethyl)-11-methoxy-3,7,12,14,18,22-hexamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-23,32,37-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1,3,5,9,19,21,25,28,30,33,35-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

956.4419 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.449176 282.9
[M+Na]+ 979.431118 290.8
[M-H]- 955.434624 279.0
[M+NH4]+ 974.475723 284.5
[M+K]+ 995.405058 272.0
[M+H-H2O]+ 939.439160 266.4
[M+HCOO]- 1001.440101 285.3
[M+CH3COO]- 1015.455751 288.0
[M+Na-2H]- 977.416566 292.7
[M]+ 956.44135142 304.4
[M]- 956.44244858 304.4
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.