CID 135483846

Nsc177371

Structural Information

Molecular Formula
C46H65N3O12
SMILES
CCCCN(CCCC)/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/C46H65N3O12/c1-12-14-20-49(21-15-13-2)47-23-31-36-41(55)34-33(40(31)54)35-43(29(8)39(34)53)61-46(10,44(35)56)59-22-19-32(58-11)26(5)42(60-30(9)50)28(7)38(52)27(6)37(51)24(3)17-16-18-25(4)45(57)48-36/h16-19,22-24,26-28,32,37-38,42,51-55H,12-15,20-21H2,1-11H3,(H,48,57)/b17-16+,22-19+,25-18-,47-23+/t24-,26+,27+,28+,32-,37-,38+,42+,46-/m0/s1
InChIKey
UOCDIXRSYZYLKH-KVHMUWSBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(dibutylhydrazinylidene)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

1
References

0
Patents

851.45685 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.46413 281.9
[M+Na]+ 874.44607 287.6
[M-H]- 850.44957 278.6
[M+NH4]+ 869.49067 282.9
[M+K]+ 890.42001 274.2
[M+H-H2O]+ 834.45411 267.4
[M+HCOO]- 896.45505 283.8
[M+CH3COO]- 910.47070 286.2
[M+Na-2H]- 872.43152 289.3
[M]+ 851.45630 296.5
[M]- 851.45740 296.5
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.