CID 3007984

Beauvericin

Structural Information

Molecular Formula
C45H57N3O9
SMILES
CC(C)[C@@H]1C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O1)CC2=CC=CC=C2)C)C(C)C)CC3=CC=CC=C3)C)C(C)C)CC4=CC=CC=C4)C
InChI
InChI=1S/C45H57N3O9/c1-28(2)37-40(49)46(7)35(26-32-21-15-11-16-22-32)44(53)56-39(30(5)6)42(51)48(9)36(27-33-23-17-12-18-24-33)45(54)57-38(29(3)4)41(50)47(8)34(43(52)55-37)25-31-19-13-10-14-20-31/h10-24,28-30,34-39H,25-27H2,1-9H3/t34-,35-,36-,37+,38+,39+/m0/s1
InChIKey
GYSCAQFHASJXRS-FFCOJMSVSA-N
Compound name
(3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-4,10,16-trimethyl-6,12,18-tri(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

363
References

13621
Patents

783.4095 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.41678 285.8
[M+Na]+ 806.39872 287.3
[M-H]- 782.40222 295.1
[M+NH4]+ 801.44332 269.1
[M+K]+ 822.37266 287.5
[M+H-H2O]+ 766.40676 276.1
[M+HCOO]- 828.40770 284.7
[M+CH3COO]- 842.42335 297.0
[M+Na-2H]- 804.38417 268.9
[M]+ 783.40895 285.5
[M]- 783.41005 285.5
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