CID 135483884

Nsc166135

Structural Information

Molecular Formula
C54H81N3O12
SMILES
CCCCCCCCN(CCCCCCCC)/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/C54H81N3O12/c1-12-14-16-18-20-22-28-57(29-23-21-19-17-15-13-2)55-31-39-44-49(63)42-41(48(39)62)43-51(37(8)47(42)61)69-54(10,52(43)64)67-30-27-40(66-11)34(5)50(68-38(9)58)36(7)46(60)35(6)45(59)32(3)25-24-26-33(4)53(65)56-44/h24-27,30-32,34-36,40,45-46,50,59-63H,12-23,28-29H2,1-11H3,(H,56,65)/b25-24+,30-27+,33-26-,55-31+/t32-,34+,35+,36+,40-,45-,46+,50+,54-/m0/s1
InChIKey
IXIIULOETBECGZ-CXYFCDQDSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dioctylhydrazinylidene)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

963.58203 Da
Monoisotopic Mass

11.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.58931 297.9
[M+Na]+ 986.57125 303.7
[M-H]- 962.57475 294.7
[M+NH4]+ 981.61585 298.8
[M+K]+ 1002.5452 289.4
[M+H-H2O]+ 946.57929 283.0
[M+HCOO]- 1008.5802 299.4
[M+CH3COO]- 1022.5959 301.4
[M+Na-2H]- 984.55670 305.9
[M]+ 963.58148 312.7
[M]- 963.58258 312.7
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.