CID 164511971

Apratoxin s7

Structural Information

Molecular Formula
C43H67N5O8S
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@H](C[C@H](C[C@@H](CC3=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)O)C)C(C)(C)C
InChI
InChI=1S/C43H67N5O8S/c1-11-27(3)38-41(53)48-20-12-13-34(48)42(54)56-35(43(5,6)7)22-26(2)21-31(49)24-37-44-30(25-57-37)16-19-36(50)45-33(23-29-14-17-32(55-10)18-15-29)40(52)46(8)28(4)39(51)47(38)9/h14-15,17-18,26-28,30-31,33-35,38,49H,11-13,16,19-25H2,1-10H3,(H,45,50)/t26-,27-,28+,30+,31-,33+,34+,35+,38+/m0/s1
InChIKey
OLXQPAZGLQOODL-FFSSDAGCSA-N
Compound name
(3S,5S,7R,10R,16R,19R,22R,27R)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-5,17,19,20-tetramethyl-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

813.471 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 814.47828 278.4
[M+Na]+ 836.46022 286.2
[M-H]- 812.46372 271.1
[M+NH4]+ 831.50482 277.8
[M+K]+ 852.43416 267.0
[M+H-H2O]+ 796.46826 251.9
[M+HCOO]- 858.46920 278.7
[M+CH3COO]- 872.48485 289.0
[M+Na-2H]- 834.44567 277.8
[M]+ 813.47045 287.5
[M]- 813.47155 287.5
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.