CID 11721984

Aurilide b

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)[C@H](C)CC)C)C(C)C)[C@@H](C)CC)\C)O)C
InChI
InChI=1S/C44H75N5O10/c1-17-20-28(10)37-30(12)32(50)22-21-29(11)43(56)59-38(27(9)19-3)39(52)46-35(25(6)7)41(54)49(16)36(26(8)18-2)42(55)47(14)23-33(51)45-34(24(4)5)40(53)48(15)31(13)44(57)58-37/h20-21,24-27,30-32,34-38,50H,17-19,22-23H2,1-16H3,(H,45,51)(H,46,52)/b28-20+,29-21+/t26-,27+,30+,31+,32+,34+,35+,36+,37-,38-/m1/s1
InChIKey
LRWWIPZJXHBJSP-JRVPDWMCSA-N
Compound name
(3S,6S,12S,15S,18R,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-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

2
References

7
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

patents stripe