CID 46871657

Ibrexafungerp

Structural Information

Molecular Formula
C44H67N5O4
SMILES
C[C@H](C(C)C)[C@]1(CC[C@@]2([C@H]3CC[C@H]4[C@]5(COC[C@]4(C3=CC[C@]2([C@@H]1C(=O)O)C)C[C@H]([C@@H]5OC[C@@](C)(C(C)(C)C)N)N6C(=NC=N6)C7=CC=NC=C7)C)C)C
InChI
InChI=1S/C44H67N5O4/c1-27(2)28(3)39(7)18-19-41(9)30-12-13-33-40(8)23-52-25-44(33,31(30)14-17-42(41,10)34(39)37(50)51)22-32(35(40)53-24-43(11,45)38(4,5)6)49-36(47-26-48-49)29-15-20-46-21-16-29/h14-16,20-21,26-28,30,32-35H,12-13,17-19,22-25,45H2,1-11H3,(H,50,51)/t28-,30+,32-,33+,34-,35+,39-,40-,41-,42+,43+,44+/m1/s1
InChIKey
BODYFEUFKHPRCK-ZCZMVWJSSA-N
Compound name
(1R,5S,6R,7R,10R,11R,14R,15S,20R,21R)-21-[(2R)-2-amino-2,3,3-trimethylbutoxy]-5,7,10,15-tetramethyl-7-[(2R)-3-methylbutan-2-yl]-20-(5-pyridin-4-yl-1,2,4-triazol-1-yl)-17-oxapentacyclo[13.3.3.01,14.02,11.05,10]henicos-2-ene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

69
References

314
Patents

729.5193 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.52658 269.9
[M+Na]+ 752.50852 269.0
[M-H]- 728.51202 271.7
[M+NH4]+ 747.55312 273.0
[M+K]+ 768.48246 267.5
[M+H-H2O]+ 712.51656 255.8
[M+HCOO]- 774.51750 258.1
[M+CH3COO]- 788.53315 288.2
[M+Na-2H]- 750.49397 266.3
[M]+ 729.51875 265.4
[M]- 729.51985 265.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe