CID 56839938

Lagunamide c

Structural Information

Molecular Formula
C46H73N5O10
SMILES
CC[C@H](C)[C@H]1C[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/C46H73N5O10/c1-14-27(4)37-24-31(8)36(52)23-22-30(7)45(58)61-40(29(6)16-3)41(54)47-32(9)42(55)51(13)35(25-34-20-18-17-19-21-34)43(56)49(11)26-38(53)48-39(28(5)15-2)44(57)50(12)33(10)46(59)60-37/h17-22,27-29,31-33,35-37,39-40,52H,14-16,23-26H2,1-13H3,(H,47,54)(H,48,53)/b30-22+/t27-,28+,29-,31+,32-,33-,35+,36-,37+,39-,40+/m0/s1
InChIKey
PMFRUEJPDMDGMJ-KROWHSFXSA-N
Compound name
(3S,6S,12R,15S,18R,21E,24S,25R,27R)-12-benzyl-18,27-bis[(2S)-butan-2-yl]-6-[(2R)-butan-2-yl]-24-hydroxy-3,4,10,13,15,21,25-heptamethyl-1,19-dioxa-4,7,10,13,16-pentazacycloheptacos-21-ene-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

855.53577 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 856.54305 293.9
[M+Na]+ 878.52499 298.1
[M-H]- 854.52849 286.1
[M+NH4]+ 873.56959 291.8
[M+K]+ 894.49893 270.3
[M+H-H2O]+ 838.53303 267.0
[M+HCOO]- 900.53397 292.5
[M+CH3COO]- 914.54962 305.3
[M+Na-2H]- 876.51044 304.5
[M]+ 855.53522 303.8
[M]- 855.53632 303.8
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.