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]+ 957.44918 282.9
[M+Na]+ 979.43112 290.8
[M-H]- 955.43462 279.0
[M+NH4]+ 974.47572 284.5
[M+K]+ 995.40506 272.0
[M+H-H2O]+ 939.43916 266.4
[M+HCOO]- 1001.4401 285.3
[M+CH3COO]- 1015.4558 288.0
[M+Na-2H]- 977.41657 292.7
[M]+ 956.44135 304.4
[M]- 956.44245 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.