CID 135483838

Nsc197219

Structural Information

Molecular Formula
C49H65N3O12
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(C)C56CC7CC(C5)CC(C7)C6)/C
InChI
InChI=1S/C49H65N3O12/c1-23-12-11-13-24(2)47(60)51-38-33(22-50-52(9)49-19-30-16-31(20-49)18-32(17-30)21-49)42(57)35-36(43(38)58)41(56)28(6)45-37(35)46(59)48(8,64-45)62-15-14-34(61-10)25(3)44(63-29(7)53)27(5)40(55)26(4)39(23)54/h11-15,22-23,25-27,30-32,34,39-40,44,54-58H,16-21H2,1-10H3,(H,51,60)/b12-11+,15-14+,24-13-,50-22+/t23-,25+,26+,27+,30?,31?,32?,34-,39-,40+,44+,48-,49?/m0/s1
InChIKey
MLNRGQHAXGPIHH-YPQVMPRPSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-[1-adamantyl(methyl)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

887.45685 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 888.46413 303.8
[M+Na]+ 910.44607 309.5
[M-H]- 886.44957 301.1
[M+NH4]+ 905.49067 305.2
[M+K]+ 926.42001 300.4
[M+H-H2O]+ 870.45411 295.8
[M+HCOO]- 932.45505 305.6
[M+CH3COO]- 946.47070 307.1
[M+Na-2H]- 908.43152 307.4
[M]+ 887.45630 316.3
[M]- 887.45740 316.3
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.