CID 139583368

Apratoxin e

Structural Information

Molecular Formula
C43H65N5O7S
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)OC(CC(C/C=C/C3=NC(CCC(=O)N[C@H](C(=O)N([C@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)CS3)C)C(C)(C)C
InChI
InChI=1S/C43H65N5O7S/c1-11-28(3)38-41(52)48-23-13-15-34(48)42(53)55-35(43(5,6)7)24-27(2)14-12-16-37-44-31(26-56-37)19-22-36(49)45-33(25-30-17-20-32(54-10)21-18-30)40(51)46(8)29(4)39(50)47(38)9/h12,16-18,20-21,27-29,31,33-35,38H,11,13-15,19,22-26H2,1-10H3,(H,45,49)/b16-12+/t27?,28-,29-,31?,33-,34-,35?,38-/m0/s1
InChIKey
RDPZVJUUVDDQSB-UNLDUUMZSA-N
Compound name
(2E,10S,16S,19S,22S)-16-[(2S)-butan-2-yl]-7-tert-butyl-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),2-diene-9,15,18,21,24-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

795.46045 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 796.46773 283.3
[M+Na]+ 818.44967 283.1
[M-H]- 794.45317 284.7
[M+NH4]+ 813.49427 273.5
[M+K]+ 834.42361 280.9
[M+H-H2O]+ 778.45771 282.7
[M+HCOO]- 840.45865 272.5
[M+CH3COO]- 854.47430 286.3
[M+Na-2H]- 816.43512 266.4
[M]+ 795.45990 280.4
[M]- 795.46100 280.4
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.