CID 146682892

Lagunamide d

Structural Information

Molecular Formula
C44H69N5O10
SMILES
CCC[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@@H](C)CC)C)CC2=CC=CC=C2)C)C)[C@@H](C)CC)\C)O)C
InChI
InChI=1S/C44H69N5O10/c1-13-19-35-29(7)34(50)23-22-28(6)43(56)59-38(27(5)15-3)39(52)45-30(8)40(53)49(12)33(24-32-20-17-16-18-21-32)41(54)47(10)25-36(51)46-37(26(4)14-2)42(55)48(11)31(9)44(57)58-35/h16-18,20-22,26-27,29-31,33-35,37-38,50H,13-15,19,23-25H2,1-12H3,(H,45,52)(H,46,51)/b28-22+/t26-,27-,29-,30-,31-,33+,34-,35+,37-,38+/m0/s1
InChIKey
RORCVIYTNLLWHF-FVDDJKPFSA-N
Compound name
(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-26-propyl-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

0
References

0
Patents

827.50446 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.51174 289.0
[M+Na]+ 850.49368 293.2
[M-H]- 826.49718 280.2
[M+NH4]+ 845.53828 286.6
[M+K]+ 866.46762 265.9
[M+H-H2O]+ 810.50172 262.9
[M+HCOO]- 872.50266 287.4
[M+CH3COO]- 886.51831 300.2
[M+Na-2H]- 848.47913 298.6
[M]+ 827.50391 296.6
[M]- 827.50501 296.6
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.