CID 154699936

Ns00117925

Structural Information

Molecular Formula
C49H62N4O12
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)C)O)C)O)C)OC)C)O)C)O)C2=O)N=C6C(=CC(=CC6=O)N7CCN(CC7)CC(C)C)O3)\C
InChI
InChI=1S/C49H62N4O12/c1-23(2)22-52-15-17-53(18-16-52)30-20-31(54)37-33(21-30)64-46-38(50-37)34-35-43(58)29(8)45-36(34)47(60)49(9,65-45)63-19-14-32(62-10)26(5)41(56)28(7)42(57)27(6)40(55)24(3)12-11-13-25(4)48(61)51-39(46)44(35)59/h11-14,19-21,23-24,26-28,32,40-42,55-58,60H,15-18,22H2,1-10H3,(H,51,61)/b12-11?,19-14-,25-13+
InChIKey
JJJKMGJGGRGKMM-GULGPRAJSA-N
Compound name
(9Z,21E)-2,6,13,15,17-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-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-undecaene-23,32,37-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

898.4364 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.44368 275.8
[M+Na]+ 921.42562 284.4
[M-H]- 897.42912 271.0
[M+NH4]+ 916.47022 277.4
[M+K]+ 937.39956 266.0
[M+H-H2O]+ 881.43366 259.5
[M+HCOO]- 943.43460 278.4
[M+CH3COO]- 957.45025 281.3
[M+Na-2H]- 919.41107 285.0
[M]+ 898.43585 296.8
[M]- 898.43695 296.8
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.