CID 135885826

3-(4-(2-propynyl)-1-piperazinyl)iminomethylrifamycin sv

Structural Information

Molecular Formula
C45H58N4O12
SMILES
CC1/C=C/C=C(/C(=O)NC2=C(C(=C3C(=C2O)C(=C(C4=C3C(=O)C(O4)(O/C=C/C(C(C(C(C(C(C1O)C)O)C)OC(=O)C)C)OC)C)C)O)O)/C=N/N5CCN(CC5)CC#C)\C
InChI
InChI=1S/C45H58N4O12/c1-11-16-48-17-19-49(20-18-48)46-22-30-35-40(55)33-32(39(30)54)34-42(28(7)38(33)53)61-45(9,43(34)56)59-21-15-31(58-10)25(4)41(60-29(8)50)27(6)37(52)26(5)36(51)23(2)13-12-14-24(3)44(57)47-35/h1,12-15,21-23,25-27,31,36-37,41,51-55H,16-20H2,2-10H3,(H,47,57)/b13-12+,21-15+,24-14+,46-22+
InChIKey
GMIXYAYETCNJNO-IABAURDOSA-N
Compound name
[(9E,19E,21E)-2,15,17,27,29-pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-26-[(E)-(4-prop-2-ynylpiperazin-1-yl)iminomethyl]-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

846.40515 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.41243 292.8
[M+Na]+ 869.39437 295.8
[M+NH4]+ 864.43897 294.3
[M+K]+ 885.36831 300.5
[M-H]- 845.39787 291.4
[M+Na-2H]- 867.37982 296.6
[M]+ 846.40460 293.3
[M]- 846.40570 293.3
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.