CID 139291790

Apratoxin f

Structural Information

Molecular Formula
C44H69N5O8S
SMILES
CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)O[C@@H](C[C@H](C[C@@H]([C@@H](C2=NC(CS2)/C=C(\C(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC3=CC=C(C=C3)OC)/C)C)O)C)C(C)(C)C)C)C
InChI
InChI=1S/C44H69N5O8S/c1-15-26(3)37-42(54)48(12)30(7)43(55)57-36(44(8,9)10)21-25(2)20-35(50)28(5)39-45-32(24-58-39)22-27(4)38(51)46-34(23-31-16-18-33(56-14)19-17-31)41(53)47(11)29(6)40(52)49(37)13/h16-19,22,25-26,28-30,32,34-37,50H,15,20-21,23-24H2,1-14H3,(H,46,51)/b27-22-/t25-,26-,28-,29-,30-,32?,34-,35-,36-,37-/m0/s1
InChIKey
BAYCKSGCVUIVNR-MJEAVDSUSA-N
Compound name
(2Z,6S,9S,12S,15S,18S,20S,22S,23S)-12-[(2S)-butan-2-yl]-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-17-oxa-25-thia-5,8,11,14,27-pentazabicyclo[22.2.1]heptacosa-2,24(27)-diene-4,7,10,13,16-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

827.4867 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.49398 280.7
[M+Na]+ 850.47592 290.0
[M-H]- 826.47942 274.0
[M+NH4]+ 845.52052 280.6
[M+K]+ 866.44986 263.8
[M+H-H2O]+ 810.48396 255.2
[M+HCOO]- 872.48490 281.5
[M+CH3COO]- 886.50055 297.4
[M+Na-2H]- 848.46137 285.8
[M]+ 827.48615 293.5
[M]- 827.48725 293.5
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.