CID 24896935

Apratoxin d

Structural Information

Molecular Formula
C48H75N5O8S
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)/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@@H](C)CC(C)(C)C
InChI
InChI=1S/C48H75N5O8S/c1-14-29(3)41-46(58)53-21-15-16-38(53)47(59)61-40(31(5)26-48(8,9)10)23-28(2)22-39(54)32(6)43-49-35(27-62-43)24-30(4)42(55)50-37(25-34-17-19-36(60-13)20-18-34)45(57)51(11)33(7)44(56)52(41)12/h17-20,24,28-29,31-33,35,37-41,54H,14-16,21-23,25-27H2,1-13H3,(H,50,55)/b30-24+/t28-,29-,31-,32-,33-,35-,37-,38-,39-,40-,41-/m0/s1
InChIKey
OFUDGDJEKOUEKG-MBNNSLKJSA-N
Compound name
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-butan-2-yl]-7-[(2S)-4,4-dimethylpentan-2-yl]-3-hydroxy-22-[(4-methoxyphenyl)methyl]-2,5,17,19,20,25-hexamethyl-8-oxa-29-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

2
References

26
Patents

881.5336 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 882.54088 287.9
[M+Na]+ 904.52282 296.9
[M-H]- 880.52632 282.5
[M+NH4]+ 899.56742 288.2
[M+K]+ 920.49676 275.5
[M+H-H2O]+ 864.53086 261.8
[M+HCOO]- 926.53180 288.9
[M+CH3COO]- 940.54745 304.6
[M+Na-2H]- 902.50827 290.0
[M]+ 881.53305 302.1
[M]- 881.53415 302.1
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

patents stripe