CID 3084092

Fusafungine

Structural Information

Molecular Formula
C33H57N3O9
SMILES
CC(C)[C@H]1C(=O)OC(C(=O)N([C@H](C(=O)OC(C(=O)N([C@H](C(=O)OC(C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C33H57N3O9/c1-16(2)22-31(40)43-26(20(9)10)29(38)35(14)24(18(5)6)33(42)45-27(21(11)12)30(39)36(15)23(17(3)4)32(41)44-25(19(7)8)28(37)34(22)13/h16-27H,1-15H3/t22-,23-,24-,25?,26?,27?/m0/s1
InChIKey
MIZMDSVSLSIMSC-OGLSAIDSSA-N
Compound name
(3S,9S,15S)-4,10,16-trimethyl-3,6,9,12,15,18-hexa(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
7
Annotation Hits

313
References

3197
Patents

639.4095 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 640.41678 244.0
[M+Na]+ 662.39872 249.0
[M-H]- 638.40222 246.3
[M+NH4]+ 657.44332 236.6
[M+K]+ 678.37266 251.2
[M+H-H2O]+ 622.40676 242.8
[M+HCOO]- 684.40770 242.3
[M+CH3COO]- 698.42335 277.7
[M+Na-2H]- 660.38417 226.2
[M]+ 639.40895 248.0
[M]- 639.41005 248.0
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

No patent data available for this compound.