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 291.5
[M+Na]+ 881.47432 293.6
[M-H]- 857.47782 282.0
[M+NH4]+ 876.51892 288.4
[M+K]+ 897.44826 270.6
[M+H-H2O]+ 841.48236 264.2
[M+HCOO]- 903.48330 289.0
[M+CH3COO]- 917.49895 291.6
[M+Na-2H]- 879.45977 294.8
[M]+ 858.48455 300.5
[M]- 858.48565 300.5
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

No patent data available for this compound.