CID 139292034

Apratoxin g

Structural Information

Molecular Formula
C43H67N5O8S
SMILES
C[C@H]1C[C@@H]([C@@H](C2=NC(CS2)/C=C(\C(=O)N[C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)N([C@H](C(=O)O[C@@H](C1)C(C)(C)C)C)C)C(C)C)C)C)C)CC3=CC=C(C=C3)OC)/C)C)O
InChI
InChI=1S/C43H67N5O8S/c1-24(2)36-41(53)47(12)29(7)42(54)56-35(43(8,9)10)20-25(3)19-34(49)27(5)38-44-31(23-57-38)21-26(4)37(50)45-33(22-30-15-17-32(55-14)18-16-30)40(52)46(11)28(6)39(51)48(36)13/h15-18,21,24-25,27-29,31,33-36,49H,19-20,22-23H2,1-14H3,(H,45,50)/b26-21-/t25-,27-,28-,29-,31?,33-,34-,35-,36-/m0/s1
InChIKey
QYPABEUQMXOENV-NMOSBCMXSA-N
Compound name
(2Z,6S,9S,12S,15S,18S,20S,22S,23S)-18-tert-butyl-22-hydroxy-6-[(4-methoxyphenyl)methyl]-3,8,9,11,14,15,20,23-octamethyl-12-propan-2-yl-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

813.471 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.47828 278.2
[M+Na]+ 836.46022 287.4
[M-H]- 812.46372 271.4
[M+NH4]+ 831.50482 278.1
[M+K]+ 852.43416 261.4
[M+H-H2O]+ 796.46826 252.7
[M+HCOO]- 858.46920 279.0
[M+CH3COO]- 872.48485 294.9
[M+Na-2H]- 834.44567 283.1
[M]+ 813.47045 290.9
[M]- 813.47155 290.9
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.