CID 135469250

Phenylrifampin

Structural Information

Molecular Formula
C49H62N4O12
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/N5CCN(CC5)CC6=CC=CC=C6)/C
InChI
InChI=1S/C49H62N4O12/c1-26-14-13-15-27(2)48(61)51-39-34(24-50-53-21-19-52(20-22-53)25-33-16-11-10-12-17-33)43(58)36-37(44(39)59)42(57)31(6)46-38(36)47(60)49(8,65-46)63-23-18-35(62-9)28(3)45(64-32(7)54)30(5)41(56)29(4)40(26)55/h10-18,23-24,26,28-30,35,40-41,45,55-59H,19-22,25H2,1-9H3,(H,51,61)/b14-13+,23-18+,27-15-,50-24+/t26-,28+,29+,30+,35-,40-,41+,45+,49-/m0/s1
InChIKey
FGNLFNLQBDIOBJ-OMGSMOLVSA-N
Compound name
[(7S,9E,11S,12R,13S,14R,15R,16R,17S,18S,19E,21Z)-26-[(E)-(4-benzylpiperazin-1-yl)iminomethyl]-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

9
Patents

898.4364 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 899.44368 287.8
[M+Na]+ 921.42562 294.3
[M-H]- 897.42912 282.3
[M+NH4]+ 916.47022 288.2
[M+K]+ 937.39956 278.9
[M+H-H2O]+ 881.43366 271.6
[M+HCOO]- 943.43460 289.0
[M+CH3COO]- 957.45025 291.2
[M+Na-2H]- 919.41107 289.4
[M]+ 898.43585 302.0
[M]- 898.43695 302.0
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

patents stripe