CID 50901240

Lagunamide b

Structural Information

Molecular Formula
C45H69N5O10
SMILES
CC[C@@H](C)[C@H]1C(=O)N([C@H](C(=O)O[C@H]([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)N1)C)CC2=CC=CC=C2)C)C)[C@@H](C)CC)\C)O)C)/C(=C/C)/C)C)C
InChI
InChI=1S/C45H69N5O10/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/h15,17-22,26,28,30-32,34-35,37-39,51H,14,16,23-25H2,1-13H3,(H,46,53)(H,47,52)/b27-15+,29-22+/t26-,28+,30+,31+,32+,34-,35+,37+,38+,39-/m1/s1
InChIKey
AEOXIHQSVQNFCU-PCOXENEKSA-N
Compound name
(3S,6S,12R,15S,18R,21E,24S,25S,26R)-12-benzyl-6-[(2R)-butan-2-yl]-18-[(2S)-butan-2-yl]-26-[(E)-but-2-en-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

1
References

0
Patents

839.50446 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 840.51174 290.6
[M+Na]+ 862.49368 294.6
[M-H]- 838.49718 282.8
[M+NH4]+ 857.53828 288.5
[M+K]+ 878.46762 267.0
[M+H-H2O]+ 822.50172 264.2
[M+HCOO]- 884.50266 289.2
[M+CH3COO]- 898.51831 302.8
[M+Na-2H]- 860.47913 301.0
[M]+ 839.50391 300.3
[M]- 839.50501 300.3
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.