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
2
Annotation Hits

3
References

5
Patents

898.4364 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.443676 275.8
[M+Na]+ 921.425618 284.4
[M-H]- 897.429124 271.0
[M+NH4]+ 916.470223 277.4
[M+K]+ 937.399558 266.0
[M+H-H2O]+ 881.433660 259.5
[M+HCOO]- 943.434601 278.4
[M+CH3COO]- 957.450251 281.3
[M+Na-2H]- 919.411066 285.0
[M]+ 898.43585142 296.8
[M]- 898.43694858 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.