CID 135483860

Nsc208396

Structural Information

Molecular Formula
C52H68N4O13
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=C6)OC)C)/C
InChI
InChI=1S/C52H68N4O13/c1-26-15-13-16-27(2)51(64)54-42-37(22-53-56-28(3)23-55(24-29(56)4)25-35-17-14-18-36(21-35)65-11)46(61)39-40(47(42)62)45(60)33(8)49-41(39)50(63)52(10,69-49)67-20-19-38(66-12)30(5)48(68-34(9)57)32(7)44(59)31(6)43(26)58/h13-22,26,28-32,38,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/b15-13+,20-19+,27-16-,53-22+/t26-,28?,29?,30+,31+,32+,38-,43-,44+,48+,52-/m0/s1
InChIKey
FIRZUNSIGGHGHY-VQNXLPHQSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,27,29-pentahydroxy-11-methoxy-26-[(E)-[4-[(3-methoxyphenyl)methyl]-2,6-dimethylpiperazin-1-yl]iminomethyl]-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

956.4783 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 957.48558 297.1
[M+Na]+ 979.46752 304.1
[M-H]- 955.47102 292.1
[M+NH4]+ 974.51212 297.7
[M+K]+ 995.44146 287.4
[M+H-H2O]+ 939.47556 281.8
[M+HCOO]- 1001.4765 298.3
[M+CH3COO]- 1015.4922 300.3
[M+Na-2H]- 977.45297 299.8
[M]+ 956.47775 311.8
[M]- 956.47885 311.8
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.