CID 50901239

Lagunamide a

Structural Information

Molecular Formula
C45H71N5O10
SMILES
CC[C@H](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@H](C)CC)C)CC2=CC=CC=C2)C)C)[C@@H](C)CC)\C)O)C
InChI
InChI=1S/C45H71N5O10/c1-14-26(4)37-43(56)49(12)32(10)45(58)59-38(27(5)15-2)30(8)35(51)23-22-29(7)44(57)60-39(28(6)16-3)40(53)46-31(9)41(54)50(13)34(24-33-20-18-17-19-21-33)42(55)48(11)25-36(52)47-37/h17-22,26-28,30-32,34-35,37-39,51H,14-16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b29-22+/t26-,27+,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
InChIKey
VOJKUGWTQYFABB-ZJXVFMLESA-N
Compound name
(3S,6S,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-18,26-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-pentazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

2
Patents

841.5201 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 842.52738 291.8
[M+Na]+ 864.50932 296.0
[M-H]- 840.51282 283.9
[M+NH4]+ 859.55392 289.7
[M+K]+ 880.48326 268.3
[M+H-H2O]+ 824.51736 265.5
[M+HCOO]- 886.51830 290.4
[M+CH3COO]- 900.53395 303.6
[M+Na-2H]- 862.49477 302.4
[M]+ 841.51955 301.6
[M]- 841.52065 301.6
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

patents stripe