CID 135483855

Nsc233026

Structural Information

Molecular Formula
C51H65N5O14
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)[N+](=O)[O-])C)/C
InChI
InChI=1S/C51H65N5O14/c1-25-13-12-14-26(2)50(64)53-41-36(21-52-55-27(3)22-54(23-28(55)4)24-34-15-17-35(18-16-34)56(65)66)45(61)38-39(46(41)62)44(60)32(8)48-40(38)49(63)51(10,70-48)68-20-19-37(67-11)29(5)47(69-33(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,53,64)/b13-12+,20-19+,26-14-,52-21+/t25-,27?,28?,29+,30+,31+,37-,42-,43+,47+,51-/m0/s1
InChIKey
GCIFILZADFJJJZ-VGVMVRQDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[2,6-dimethyl-4-[(4-nitrophenyl)methyl]piperazin-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

1
References

0
Patents

971.4528 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 972.46008 289.8
[M+Na]+ 994.44202 296.6
[M-H]- 970.44552 286.3
[M+NH4]+ 989.48662 291.6
[M+K]+ 1010.4160 281.4
[M+H-H2O]+ 954.45006 275.9
[M+HCOO]- 1016.4510 292.3
[M+CH3COO]- 1030.4667 294.4
[M+Na-2H]- 992.42747 300.6
[M]+ 971.45225 315.1
[M]- 971.45335 315.1
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.