CID 164512130

Apratoxin s9

Structural Information

Molecular Formula
C44H69N5O8S
SMILES
CC[C@H](C)[C@@H]1C(=O)N2CCC[C@@H]2C(=O)O[C@@H](C[C@@H](C[C@@H]([C@H](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)O)C)C(C)(C)C
InChI
InChI=1S/C44H69N5O8S/c1-12-27(3)38-42(54)49-21-13-14-34(49)43(55)57-36(44(6,7)8)23-26(2)22-35(50)28(4)39-45-31(25-58-39)17-20-37(51)46-33(24-30-15-18-32(56-11)19-16-30)41(53)47(9)29(5)40(52)48(38)10/h15-16,18-19,26-29,31,33-36,38,50H,12-14,17,20-25H2,1-11H3,(H,46,51)/t26-,27+,28-,29-,31+,33-,34-,35+,36+,38-/m1/s1
InChIKey
SHSVXUUTGUMFAP-LQPHLSBQSA-N
Compound name
(2R,3S,5R,7S,10R,16R,19R,22R,27S)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20-pentamethyl-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

827.4867 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.49398 280.7
[M+Na]+ 850.47592 288.8
[M-H]- 826.47942 273.7
[M+NH4]+ 845.52052 280.2
[M+K]+ 866.44986 269.1
[M+H-H2O]+ 810.48396 254.5
[M+HCOO]- 872.48490 281.1
[M+CH3COO]- 886.50055 292.9
[M+Na-2H]- 848.46137 280.7
[M]+ 827.48615 290.3
[M]- 827.48725 290.3
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.