CID 57402560

Fijimycin c

Structural Information

Molecular Formula
C44H62N8O12
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)C3=CC=CC=C3)C)CO)C(C)C(C)C)C)C)O)CC(C)C)NC(=O)C4=C(C=CC=N4)O
InChI
InChI=1S/C44H62N8O12/c1-23(2)18-29-42(61)52-20-28(54)19-31(52)43(62)49(7)21-33(56)50(8)36(25(5)24(3)4)40(59)47-30(22-53)41(60)51(9)37(27-14-11-10-12-15-27)44(63)64-26(6)34(38(57)46-29)48-39(58)35-32(55)16-13-17-45-35/h10-17,23-26,28-31,34,36-37,53-55H,18-22H2,1-9H3,(H,46,57)(H,47,59)(H,48,58)/t25?,26-,28-,29-,30+,31-,34+,36+,37+/m1/s1
InChIKey
KDTSWOUKAXSMRA-BSRLCFGTSA-N
Compound name
3-hydroxy-N-[(3R,6S,7R,10S,13S,16S,22R,24R)-24-hydroxy-13-(hydroxymethyl)-7,11,17,20-tetramethyl-16-(3-methylbutan-2-yl)-3-(2-methylpropyl)-2,5,9,12,15,18,21-heptaoxo-10-phenyl-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

894.4487 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 895.45598 289.9
[M+Na]+ 917.43792 293.2
[M-H]- 893.44142 280.6
[M+NH4]+ 912.48252 287.3
[M+K]+ 933.41186 270.6
[M+H-H2O]+ 877.44596 261.8
[M+HCOO]- 939.44690 287.8
[M+CH3COO]- 953.46255 290.4
[M+Na-2H]- 915.42337 292.9
[M]+ 894.44815 300.6
[M]- 894.44925 300.6
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.