CID 91819628

Luminaolide b

Structural Information

Molecular Formula
C82H142N2O24
SMILES
CC1C(CC2OC(C=CC2)CC(CC(CC(=O)OC(C(C(CC(C(C(CC3OC(C=CC3)CC(CC(CC(=O)OC(C(C(CC1O)O)C)C(C(O)C(CCC(=O)C(C(OC)C(/C=C/N(C=O)C)C)C)C)C)O)OC)OC)C)O)O)C)C(C(O)C(CCC(=O)C(C(OC)C(/C=C/N(C=O)C)C)C)C)C)O)OC)OC
InChI
InChI=1S/C82H142N2O24/c1-47(27-29-67(89)53(7)79(103-19)49(3)31-33-83(13)45-85)77(97)57(11)81-55(9)71(93)43-69(91)51(5)73(101-17)41-63-25-22-24-62(106-63)40-66(100-16)36-60(88)38-76(96)108-82(58(12)78(98)48(2)28-30-68(90)54(8)80(104-20)50(4)32-34-84(14)46-86)56(10)72(94)44-70(92)52(6)74(102-18)42-64-26-21-23-61(105-64)39-65(99-15)35-59(87)37-75(95)107-81/h21-24,31-34,45-66,69-74,77-82,87-88,91-94,97-98H,25-30,35-44H2,1-20H3/b33-31+,34-32+
InChIKey
DOUNUINZQIVRLP-FMWAKIAMSA-N
Compound name
N-[(E)-11-[29-[(E)-12-[formyl(methyl)amino]-3-hydroxy-9-methoxy-4,8,10-trimethyl-7-oxododec-11-en-2-yl]-5,11,13,25,31,33-hexahydroxy-3,15,23,35-tetramethoxy-10,14,30,34-tetramethyl-7,27-dioxo-8,28,41,42-tetraoxatricyclo[35.3.1.117,21]dotetraconta-19,39-dien-9-yl]-10-hydroxy-4-methoxy-3,5,9-trimethyl-6-oxododec-1-enyl]-N-methylformamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1538.9952 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1540.002476 391.0
[M+Na]+ 1561.984418 386.0
[M-H]- 1537.987924 399.1
[M+NH4]+ 1557.029023 390.7
[M+K]+ 1577.958358 369.8
[M+H-H2O]+ 1521.992460 363.9
[M+HCOO]- 1583.993401 388.9
[M+CH3COO]- 1598.009051 388.9
[M+Na-2H]- 1559.969866 427.3
[M]+ 1538.99465142 409.0
[M]- 1538.99574858 409.0
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.