CID 135480683

The hydrazone of 3-formylrifamycin sv with 3-aminoperhydropyrrolo[1,2-a]pyrazine

Structural Information

Molecular Formula
C45H60N4O12
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/N5CCN6CCCC6C5)/C
InChI
InChI=1S/C45H60N4O12/c1-22-12-10-13-23(2)44(57)47-35-30(20-46-49-18-17-48-16-11-14-29(48)21-49)39(54)32-33(40(35)55)38(53)27(6)42-34(32)43(56)45(8,61-42)59-19-15-31(58-9)24(3)41(60-28(7)50)26(5)37(52)25(4)36(22)51/h10,12-13,15,19-20,22,24-26,29,31,36-37,41,51-55H,11,14,16-18,21H2,1-9H3,(H,47,57)/b12-10+,19-15+,23-13-,46-20+/t22-,24+,25+,26+,29?,31-,36-,37+,41+,45-/m0/s1
InChIKey
SYKOLTWRJYHFFD-RJISITNYSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-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

848.4208 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 849.42808 288.4
[M+Na]+ 871.41002 294.1
[M-H]- 847.41352 282.9
[M+NH4]+ 866.45462 288.5
[M+K]+ 887.38396 283.0
[M+H-H2O]+ 831.41806 273.7
[M+HCOO]- 893.41900 289.3
[M+CH3COO]- 907.43465 291.4
[M+Na-2H]- 869.39547 286.3
[M]+ 848.42025 298.4
[M]- 848.42135 298.4
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.