CID 164512320

Apratoxin a sulfoxide

Structural Information

Molecular Formula
C45H69N5O9S
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](CS3=O)/C=C(/C(=O)N[C@@H](C(=O)N([C@@H](C(=O)N1C)C)C)CC4=CC=C(C=C4)OC)\C)C)O)C)C(C)(C)C
InChI
InChI=1S/C45H69N5O9S/c1-13-27(3)38-43(55)50-20-14-15-35(50)44(56)59-37(45(7,8)9)22-26(2)21-36(51)29(5)40-46-32(25-60(40)57)23-28(4)39(52)47-34(24-31-16-18-33(58-12)19-17-31)42(54)48(10)30(6)41(53)49(38)11/h16-19,23,26-27,29-30,32,34-38,51H,13-15,20-22,24-25H2,1-12H3,(H,47,52)/b28-23+/t26-,27-,29+,30+,32+,34+,35+,36-,37+,38+,60?/m0/s1
InChIKey
XQTNLJKLCLNKBG-PKFXQWIFSA-N
Compound name
(2R,3S,5S,7R,10R,16R,19R,22R,25E,27R)-16-[(2S)-butan-2-yl]-7-tert-butyl-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-29-oxo-8-oxa-29lambda4-thia-14,17,20,23,30-pentazatricyclo[25.2.1.010,14]triaconta-1(30),25-diene-9,15,18,21,24-pentone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.4816 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.48888 280.5
[M+Na]+ 878.47082 289.4
[M-H]- 854.47432 274.6
[M+NH4]+ 873.51542 280.6
[M+K]+ 894.44476 268.3
[M+H-H2O]+ 838.47886 255.4
[M+HCOO]- 900.47980 281.5
[M+CH3COO]- 914.49545 284.3
[M+Na-2H]- 876.45627 281.6
[M]+ 855.48105 292.0
[M]- 855.48215 292.0
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.