CID 135483851

Nsc184735

Structural Information

Molecular Formula
C51H65ClN4O12
SMILES
C[C@H]1/C=C/C=C(\C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)[C@](O4)(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)O)O)/C=N/N5C(CN(CC5C)CC6=CC=C(C=C6)Cl)C)/C
InChI
InChI=1S/C51H65ClN4O12/c1-25-13-12-14-26(2)50(64)54-41-36(21-53-56-27(3)22-55(23-28(56)4)24-34-15-17-35(52)18-16-34)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,68-48)66-20-19-37(65-11)29(5)47(67-33(9)57)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,58-62H,22-24H2,1-11H3,(H,54,64)/b13-12+,20-19+,26-14-,53-21+/t25-,27?,28?,29+,30+,31+,37-,42-,43+,47+,51-/m0/s1
InChIKey
FCQJXRMFDPNSNR-IFCXFRGTSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[4-[(4-chlorophenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(29),2,4,9,19,21,25,27-octaen-13-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

960.4288 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 961.43608 284.6
[M+Na]+ 983.41802 292.1
[M-H]- 959.42152 279.9
[M+NH4]+ 978.46262 285.6
[M+K]+ 999.39196 275.5
[M+H-H2O]+ 943.42606 269.8
[M+HCOO]- 1005.4270 286.5
[M+CH3COO]- 1019.4427 288.7
[M+Na-2H]- 981.40347 288.7
[M]+ 960.42825 300.0
[M]- 960.42935 300.0
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.