CID 135480689

The hydrazone of 3-formylrifamycin sv with 6-aminoperhydropyrazolo[2,1-c]-p-thiazine

Structural Information

Molecular Formula
C45H60N4O12S
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/N5CCN6CCSCC6C5)/C
InChI
InChI=1S/C45H60N4O12S/c1-22-11-10-12-23(2)44(57)47-35-30(19-46-49-15-14-48-16-18-62-21-29(48)20-49)39(54)32-33(40(35)55)38(53)27(6)42-34(32)43(56)45(8,61-42)59-17-13-31(58-9)24(3)41(60-28(7)50)26(5)37(52)25(4)36(22)51/h10-13,17,19,22,24-26,29,31,36-37,41,51-55H,14-16,18,20-21H2,1-9H3,(H,47,57)/b11-10+,17-13+,23-12-,46-19+/t22-,24+,25+,26+,29?,31-,36-,37+,41+,45-/m0/s1
InChIKey
GVKKGIJUAATFEX-MTYHFXGPSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]thiazin-8-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

880.3928 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 881.40008 283.8
[M+Na]+ 903.38202 290.3
[M-H]- 879.38552 277.8
[M+NH4]+ 898.42662 284.3
[M+K]+ 919.35596 276.3
[M+H-H2O]+ 863.39006 269.9
[M+HCOO]- 925.39100 285.1
[M+CH3COO]- 939.40665 287.4
[M+Na-2H]- 901.36747 285.3
[M]+ 880.39225 297.6
[M]- 880.39335 297.6
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.