CID 135483834

[[(e)-azonan-1-yliminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C46H63N3O12
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/N5CCCCCCCC5)/C
InChI
InChI=1S/C46H63N3O12/c1-24-17-16-18-25(2)45(57)48-36-31(23-47-49-20-14-12-10-11-13-15-21-49)40(54)33-34(41(36)55)39(53)29(6)43-35(33)44(56)46(8,61-43)59-22-19-32(58-9)26(3)42(60-30(7)50)28(5)38(52)27(4)37(24)51/h16-19,22-24,26-28,32,37-38,42,51-55H,10-15,20-21H2,1-9H3,(H,48,57)/b17-16+,22-19+,25-18-,47-23+/t24-,26+,27+,28+,32-,37-,38+,42+,46-/m0/s1
InChIKey
TYCYSCYTWJLQPF-KVHMUWSBSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-azonan-1-yliminomethyl]-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

849.44116 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 850.44844 257.3
[M+Na]+ 872.43038 246.7
[M-H]- 848.43388 252.1
[M+NH4]+ 867.47498 252.1
[M+K]+ 888.40432 249.2
[M+H-H2O]+ 832.43842 245.5
[M+HCOO]- 894.43936 251.4
[M+CH3COO]- 908.45501 250.7
[M+Na-2H]- 870.41583 248.9
[M]+ 849.44061 251.5
[M]- 849.44171 251.5
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.