CID 135483861

Nsc181489

Structural Information

Molecular Formula
C52H68N4O12
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)C)C)/C
InChI
InChI=1S/C52H68N4O12/c1-26-16-18-36(19-17-26)25-55-23-29(4)56(30(5)24-55)53-22-37-42-47(62)40-39(46(37)61)41-49(34(9)45(40)60)68-52(11,50(41)63)66-21-20-38(65-12)31(6)48(67-35(10)57)33(8)44(59)32(7)43(58)27(2)14-13-15-28(3)51(64)54-42/h13-22,27,29-33,38,43-44,48,58-62H,23-25H2,1-12H3,(H,54,64)/b14-13+,21-20+,28-15-,53-22+/t27-,29?,30?,31+,32+,33+,38-,43-,44+,48+,52-/m0/s1
InChIKey
KZEGDUPFOXZHGN-DIWICBABSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[2,6-dimethyl-4-[(4-methylphenyl)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

0
References

0
Patents

940.4834 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 941.49068 296.1
[M+Na]+ 963.47262 303.4
[M-H]- 939.47612 291.2
[M+NH4]+ 958.51722 296.9
[M+K]+ 979.44656 286.6
[M+H-H2O]+ 923.48066 280.7
[M+HCOO]- 985.48160 297.5
[M+CH3COO]- 999.49725 299.5
[M+Na-2H]- 961.45807 298.9
[M]+ 940.48285 311.4
[M]- 940.48395 311.4
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.