CID 164511709

Apratoxin s8

Structural Information

Molecular Formula
C45H71N5O8S
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@H](C[C@@H](C[C@@H](C(C3=N[C@H](CCC(=O)N[C@@H](C(=O)N([C@@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)CS3)(C)C)O)C)C(C)(C)C
InChI
InChI=1S/C45H71N5O8S/c1-13-28(3)38-41(55)50-22-14-15-34(50)42(56)58-36(44(5,6)7)24-27(2)23-35(51)45(8,9)43-46-31(26-59-43)18-21-37(52)47-33(25-30-16-19-32(57-12)20-17-30)40(54)48(10)29(4)39(53)49(38)11/h16-17,19-20,27-29,31,33-36,38,51H,13-15,18,21-26H2,1-12H3,(H,47,52)/t27-,28+,29-,31-,33-,34-,35+,36-,38-/m1/s1
InChIKey
HTKROCJPURXVPK-KOQDXOEMSA-N
Compound name
(3S,5R,7R,10R,16R,19R,22R,27R)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,2,5,17,19,20-hexamethyl-8-oxa-29-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triacont-1(30)-ene-9,15,18,21,24-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

841.5023 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.50958 273.9
[M+Na]+ 864.49152 282.7
[M-H]- 840.49502 267.5
[M+NH4]+ 859.53612 273.8
[M+K]+ 880.46546 261.3
[M+H-H2O]+ 824.49956 248.1
[M+HCOO]- 886.50050 274.8
[M+CH3COO]- 900.51615 294.8
[M+Na-2H]- 862.47697 275.3
[M]+ 841.50175 284.0
[M]- 841.50285 284.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.