CID 135483854

Nsc233025

Structural Information

Molecular Formula
C51H66N4O13
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=CC=C6O)C)/C
InChI
InChI=1S/C51H66N4O13/c1-25-15-14-16-26(2)50(64)53-41-35(21-52-55-27(3)22-54(23-28(55)4)24-34-17-12-13-18-36(34)57)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)56)31(7)43(59)30(6)42(25)58/h12-21,25,27-31,37,42-43,47,57-62H,22-24H2,1-11H3,(H,53,64)/b15-14+,20-19+,26-16-,52-21+/t25-,27?,28?,29+,30+,31+,37-,42-,43+,47+,51-/m0/s1
InChIKey
FCASFZZTQJAESA-XQHDJKHZSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-26-[(E)-[4-[(2-hydroxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

942.46265 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 943.46993 294.1
[M+Na]+ 965.45187 301.1
[M-H]- 941.45537 288.9
[M+NH4]+ 960.49647 294.7
[M+K]+ 981.42581 284.9
[M+H-H2O]+ 925.45991 278.8
[M+HCOO]- 987.46085 295.4
[M+CH3COO]- 1001.4765 297.4
[M+Na-2H]- 963.43732 296.8
[M]+ 942.46210 308.6
[M]- 942.46320 308.6
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.