CID 57402559

Fijimycin b

Structural Information

Molecular Formula
C42H66N8O11
SMILES
C[C@@H]1[C@@H](C(=O)N[C@@H](C(=O)N2C[C@@H](C[C@@H]2C(=O)N(CC(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H](C(=O)O1)CC(C)C)C)C)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C3=C(C=CC=N3)O
InChI
InChI=1S/C42H66N8O11/c1-21(2)16-28-40(58)50-19-27(51)18-29(50)41(59)47(10)20-32(53)49(12)35(24(7)23(5)6)38(56)44-25(8)39(57)48(11)30(17-22(3)4)42(60)61-26(9)33(36(54)45-28)46-37(55)34-31(52)14-13-15-43-34/h13-15,21-30,33,35,51-52H,16-20H2,1-12H3,(H,44,56)(H,45,54)(H,46,55)/t24?,25-,26+,27+,28+,29+,30-,33-,35-/m0/s1
InChIKey
JINULSLKDMMSQD-LUTITKDXSA-N
Compound name
3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-7,11,13,17,20-pentamethyl-16-(3-methylbutan-2-yl)-3,10-bis(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-8-oxa-1,4,11,14,17,20-hexazabicyclo[20.3.0]pentacosan-6-yl]pyridine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

0
Patents

858.4851 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 859.49238 290.1
[M+Na]+ 881.47432 294.1
[M+NH4]+ 876.51892 292.7
[M+K]+ 897.44826 293.6
[M-H]- 857.47782 287.2
[M+Na-2H]- 879.45977 302.7
[M]+ 858.48455 291.4
[M]- 858.48565 291.4
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

No patent data available for this compound.