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]+ 1540.0025 391.0
[M+Na]+ 1561.9844 386.0
[M-H]- 1537.9879 399.1
[M+NH4]+ 1557.0290 390.7
[M+K]+ 1577.9584 369.8
[M+H-H2O]+ 1521.9925 363.9
[M+HCOO]- 1583.9934 388.9
[M+CH3COO]- 1598.0091 388.9
[M+Na-2H]- 1559.9699 427.3
[M]+ 1538.9947 409.0
[M]- 1538.9957 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.