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

1
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

patents stripe