CID 135499565

Krm-1648 & isoniazid

Structural Information

Molecular Formula
C51H64N4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C3C(=NC4=C(O3)C=C(C=C4)N5CCN(CC5)CC(C)C)C6=C7C(=C(C(=O)C6=C2O)C)O[C@@](C7=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]1O)C)O)C)OC(=O)C)C)OC)C)/C
InChI
InChI=1S/C51H64N4O12/c1-25(2)24-54-18-20-55(21-19-54)33-15-16-34-36(23-33)66-48-40(52-34)37-38-44(59)31(8)47-39(37)49(61)51(10,67-47)64-22-17-35(63-11)28(5)46(65-32(9)56)30(7)43(58)29(6)42(57)26(3)13-12-14-27(4)50(62)53-41(48)45(38)60/h12-17,22-23,25-26,28-30,35,42-43,46,57-58,60H,18-21,24H2,1-11H3,(H,53,62)/b13-12+,22-17+,27-14-/t26-,28+,29+,30+,35-,42-,43+,46+,51-/m0/s1
InChIKey
YREXMIHITVKPOS-MXWHCXGDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-15,17,37-trihydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-30-[4-(2-methylpropyl)piperazin-1-yl]-2,6,23-trioxo-8,27,38-trioxa-24,34-diazahexacyclo[23.11.1.14,7.05,36.026,35.028,33]octatriaconta-1(37),3,5(36),9,19,21,25,28(33),29,31,34-undecaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

924.4521 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 925.45938 281.9
[M+Na]+ 947.44132 289.6
[M-H]- 923.44482 277.6
[M+NH4]+ 942.48592 283.3
[M+K]+ 963.41526 270.5
[M+H-H2O]+ 907.44936 264.8
[M+HCOO]- 969.45030 284.2
[M+CH3COO]- 983.46595 286.9
[M+Na-2H]- 945.42677 291.4
[M]+ 924.45155 303.3
[M]- 924.45265 303.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.