CID 135483940

Nsc166905

Structural Information

Molecular Formula
C50H73N3O12
SMILES
CCCCCCN(CCCCCC)/N=C/C1=C2C(=C3C(=C1O)C4=C(C(=C3O)C)O[C@@](C4=O)(O/C=C/[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](/C=C/C=C(\C(=O)N2)/C)C)O)C)O)C)OC(=O)C)C)OC)C)O
InChI
InChI=1S/C50H73N3O12/c1-12-14-16-18-24-53(25-19-17-15-13-2)51-27-35-40-45(59)38-37(44(35)58)39-47(33(8)43(38)57)65-50(10,48(39)60)63-26-23-36(62-11)30(5)46(64-34(9)54)32(7)42(56)31(6)41(55)28(3)21-20-22-29(4)49(61)52-40/h20-23,26-28,30-32,36,41-42,46,55-59H,12-19,24-25H2,1-11H3,(H,52,61)/b21-20+,26-23+,29-22-,51-27+/t28-,30+,31+,32+,36-,41-,42+,46+,50-/m0/s1
InChIKey
WAJFAOOJULQCRD-XJLVUENRSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dihexylhydrazinylidene)methyl]-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

907.5194 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 908.52668 289.9
[M+Na]+ 930.50862 295.7
[M-H]- 906.51212 286.7
[M+NH4]+ 925.55322 290.9
[M+K]+ 946.48256 281.8
[M+H-H2O]+ 890.51666 275.3
[M+HCOO]- 952.51760 291.6
[M+CH3COO]- 966.53325 293.8
[M+Na-2H]- 928.49407 297.6
[M]+ 907.51885 304.7
[M]- 907.51995 304.7
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.