CID 135480687

The hydrazone of 3-formylrifamycin sv with 3-aminoperhydro-1h-pyrazino[1,2-a]quinoline

Structural Information

Molecular Formula
C50H68N4O12
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/N5CCN6C(C5)CCC7C6CCCC7)/C
InChI
InChI=1S/C50H68N4O12/c1-25-13-12-14-26(2)49(62)52-40-34(23-51-53-20-21-54-33(24-53)18-17-32-15-10-11-16-35(32)54)44(59)37-38(45(40)60)43(58)30(6)47-39(37)48(61)50(8,66-47)64-22-19-36(63-9)27(3)46(65-31(7)55)29(5)42(57)28(4)41(25)56/h12-14,19,22-23,25,27-29,32-33,35-36,41-42,46,56-60H,10-11,15-18,20-21,24H2,1-9H3,(H,52,62)/b13-12+,22-19+,26-14-,51-23+/t25-,27+,28+,29+,32?,33?,35?,36-,41-,42+,46+,50-/m0/s1
InChIKey
WLMJIOOYIIQRKO-CFYAXFNXSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-1,2,4,4a,5,6,6a,7,8,9,10,10a-dodecahydropyrazino[1,2-a]quinolin-3-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

916.4834 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 917.49068 304.1
[M+Na]+ 939.47262 309.2
[M-H]- 915.47612 297.5
[M+NH4]+ 934.51722 303.8
[M+K]+ 955.44656 296.3
[M+H-H2O]+ 899.48066 289.8
[M+HCOO]- 961.48160 304.2
[M+CH3COO]- 975.49725 306.0
[M+Na-2H]- 937.45807 304.3
[M]+ 916.48285 314.5
[M]- 916.48395 314.5
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.