CID 11585931

Aurilide c

Structural Information

Molecular Formula
C43H73N5O10
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(C)C)\C)O)C
InChI
InChI=1S/C43H73N5O10/c1-17-19-27(10)37-29(12)31(49)21-20-28(11)42(55)57-36(25(7)8)38(51)45-34(24(5)6)40(53)48(16)35(26(9)18-2)41(54)46(14)22-32(50)44-33(23(3)4)39(52)47(15)30(13)43(56)58-37/h19-20,23-26,29-31,33-37,49H,17-18,21-22H2,1-16H3,(H,44,50)(H,45,51)/b27-19+,28-20+/t26-,29+,30+,31+,33+,34+,35+,36-,37-/m1/s1
InChIKey
BCIDYWRVGQFMIS-NOZRKBPESA-N
Compound name
(3S,6S,12S,15S,18R,21E,24S,25S,26S)-12-[(2R)-butan-2-yl]-24-hydroxy-3,4,10,13,21,25-hexamethyl-26-[(E)-pent-2-en-2-yl]-6,15,18-tri(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

6
Patents

819.53577 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 820.54305 289.0
[M+Na]+ 842.52499 291.5
[M-H]- 818.52849 281.9
[M+NH4]+ 837.56959 286.6
[M+K]+ 858.49893 264.1
[M+H-H2O]+ 802.53303 263.6
[M+HCOO]- 864.53397 287.4
[M+CH3COO]- 878.54962 302.0
[M+Na-2H]- 840.51044 301.1
[M]+ 819.53522 298.3
[M]- 819.53632 298.3
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