CID 139588075

Aurilide a

Structural Information

Molecular Formula
C44H75N5O10
SMILES
CC/C=C(\C)/[C@@H]1[C@H]([C@H](C/C=C(\C(=O)O[C@@H](C(=O)N[C@H](C(=O)N([C@@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)O1)C)C)C(C)C)C)CC(C)C)C)C(C)C)[C@@H](C)CC)/C)O)C
InChI
InChI=1S/C44H75N5O10/c1-17-19-28(10)37-30(12)33(50)21-20-29(11)43(56)59-38(27(9)18-2)39(52)46-36(26(7)8)42(55)49(16)32(22-24(3)4)40(53)47(14)23-34(51)45-35(25(5)6)41(54)48(15)31(13)44(57)58-37/h19-20,24-27,30-33,35-38,50H,17-18,21-23H2,1-16H3,(H,45,51)(H,46,52)/b28-19+,29-20-/t27-,30-,31-,32+,33-,35-,36-,37+,38+/m0/s1
InChIKey
XCPGQUJQUPDEFX-QODDUYQUSA-N
Compound name
(3S,6S,12R,15S,18R,21Z,24S,25S,26S)-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-12-(2-methylpropyl)-26-[(E)-pent-2-en-2-yl]-6,15-di(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

833.5514 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 834.55868 291.5
[M+Na]+ 856.54062 294.0
[M-H]- 832.54412 284.4
[M+NH4]+ 851.58522 289.1
[M+K]+ 872.51456 266.4
[M+H-H2O]+ 816.54866 266.1
[M+HCOO]- 878.54960 289.8
[M+CH3COO]- 892.56525 304.5
[M+Na-2H]- 854.52607 303.7
[M]+ 833.55085 300.9
[M]- 833.55195 300.9
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.