CID 135483878

Nsc145651

Structural Information

Molecular Formula
C53H77N3O12
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/NC5CCCCCCCCCCCCCC5)/C
InChI
InChI=1S/C53H77N3O12/c1-30-23-22-24-31(2)52(64)55-43-38(29-54-56-37-25-20-18-16-14-12-10-11-13-15-17-19-21-26-37)47(61)40-41(48(43)62)46(60)35(6)50-42(40)51(63)53(8,68-50)66-28-27-39(65-9)32(3)49(67-36(7)57)34(5)45(59)33(4)44(30)58/h22-24,27-30,32-34,37,39,44-45,49,56,58-62H,10-21,25-26H2,1-9H3,(H,55,64)/b23-22+,28-27+,31-24-,54-29+/t30-,32+,33+,34+,39-,44-,45+,49+,53-/m0/s1
InChIKey
JKIJTNNMSGHGHX-MSAVPSCOSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(cyclopentadecylhydrazinylidene)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

947.5507 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 948.55798 307.4
[M+Na]+ 970.53992 314.1
[M-H]- 946.54342 303.2
[M+NH4]+ 965.58452 307.5
[M+K]+ 986.51386 297.0
[M+H-H2O]+ 930.54796 285.4
[M+HCOO]- 992.54890 307.9
[M+CH3COO]- 1006.5646 309.6
[M+Na-2H]- 968.52537 312.2
[M]+ 947.55015 319.3
[M]- 947.55125 319.3
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.