CID 171990353

Lagunamide d'

Structural Information

Molecular Formula
C44H69N5O10
SMILES
CCC[C@H](C(C)[C@@H]1C/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
InChI
InChI=1S/C44H69N5O10/c1-13-19-34(50)29(7)35-23-22-28(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
LLPGMYKXEPJWNX-UPAWQSOHSA-N
Compound name
(3S,6S,12R,15S,18R,21E,24S)-12-benzyl-6,18-bis[(2S)-butan-2-yl]-24-[(3R)-3-hydroxyhexan-2-yl]-3,4,10,13,15,21-hexamethyl-1,19-dioxa-4,7,10,13,16-pentazacyclotetracos-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 290.9
[M+Na]+ 850.49368 294.4
[M-H]- 826.49718 283.4
[M+NH4]+ 845.53828 288.8
[M+K]+ 866.46762 267.5
[M+H-H2O]+ 810.50172 264.6
[M+HCOO]- 872.50266 289.5
[M+CH3COO]- 886.51831 300.5
[M+Na-2H]- 848.47913 301.3
[M]+ 827.50391 301.9
[M]- 827.50501 301.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.