CID 135483870

Nsc217966

Structural Information

Molecular Formula
C55H69N3O12
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/N(CC5=CC=CC=C5)C67CC8CC(C6)CC(C8)C7)/C
InChI
InChI=1S/C55H69N3O12/c1-28-14-13-15-29(2)53(66)57-44-39(26-56-58(27-35-16-11-10-12-17-35)55-23-36-20-37(24-55)22-38(21-36)25-55)48(63)41-42(49(44)64)47(62)33(6)51-43(41)52(65)54(8,70-51)68-19-18-40(67-9)30(3)50(69-34(7)59)32(5)46(61)31(4)45(28)60/h10-19,26,28,30-32,36-38,40,45-46,50,60-64H,20-25,27H2,1-9H3,(H,57,66)/b14-13+,19-18+,29-15-,56-26+/t28-,30+,31+,32+,36?,37?,38?,40-,45-,46+,50+,54-,55?/m0/s1
InChIKey
CTYBRYDTJKKZRE-POWLOPPSSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[1-adamantyl(benzyl)hydrazinylidene]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

963.4881 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 964.49538 310.0
[M+Na]+ 986.47732 316.6
[M-H]- 962.48082 308.1
[M+NH4]+ 981.52192 311.9
[M+K]+ 1002.4513 307.0
[M+H-H2O]+ 946.48536 301.3
[M+HCOO]- 1008.4863 312.2
[M+CH3COO]- 1022.5020 313.4
[M+Na-2H]- 984.46277 314.1
[M]+ 963.48755 325.1
[M]- 963.48865 325.1
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.