CID 135511298

[[(e)-1,5-dihydro-1,2,4-triazol-4-yliminomethyl]-pentahydroxy-methoxy-heptamethyl-dioxo-[?]yl] acetate

Structural Information

Molecular Formula
C40H51N5O12
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/N5CNN=C5)/C
InChI
InChI=1S/C40H51N5O12/c1-18-11-10-12-19(2)39(53)44-30-25(15-43-45-16-41-42-17-45)34(50)27-28(35(30)51)33(49)23(6)37-29(27)38(52)40(8,57-37)55-14-13-26(54-9)20(3)36(56-24(7)46)22(5)32(48)21(4)31(18)47/h10-16,18,20-22,26,31-32,36,42,47-51H,17H2,1-9H3,(H,44,53)/b11-10+,14-13+,19-12-,43-15+/t18-,20+,21+,22+,26-,31-,32+,36+,40-/m0/s1
InChIKey
CGPFLRBERLCDCD-NASGXIAGSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-1,5-dihydro-1,2,4-triazol-4-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

793.3534 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 794.36068 269.3
[M+Na]+ 816.34262 275.1
[M-H]- 792.34612 262.6
[M+NH4]+ 811.38722 269.1
[M+K]+ 832.31656 262.8
[M+H-H2O]+ 776.35066 253.7
[M+HCOO]- 838.35160 270.2
[M+CH3COO]- 852.36725 272.8
[M+Na-2H]- 814.32807 265.3
[M]+ 793.35285 279.2
[M]- 793.35395 279.2
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.