CID 44254416

Lyngbyazothrin b

Structural Information

Molecular Formula
C61H94N12O18
SMILES
CC[C@H](C)[C@@H]1C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)NC(C(=O)N2CCC[C@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCC[C@H]3C(=O)N4CCC[C@H]4C(=O)N1)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)O)CCC5=CC=CC=C5)[C@@H](C)O)CO
InChI
InChI=1S/C61H94N12O18/c1-7-33(5)49-57(87)68-41(31-74)54(84)64-37(8-2)53(83)70-50(34(6)75)58(88)66-39(21-20-35-15-10-9-11-16-35)60(90)72-25-12-17-42(72)55(85)67-40(28-36(76)29-46(78)45(77)27-32(3)4)51(81)59(89)65-38(22-23-47(62)79)52(82)63-30-48(80)71-24-14-19-44(71)61(91)73-26-13-18-43(73)56(86)69-49/h8-11,15-16,32-34,36,38-46,49-51,74-78,81H,7,12-14,17-31H2,1-6H3,(H2,62,79)(H,63,82)(H,64,84)(H,65,89)(H,66,88)(H,67,85)(H,68,87)(H,69,86)(H,70,83)/b37-8+/t33-,34+,36?,38-,39?,40?,41-,42-,43-,44-,45?,46?,49+,50-,51?/m0/s1
InChIKey
OCPKVHKLLYWOOG-AZFXQPBMSA-N
Compound name
3-[(3S,12S,19S,28S,31E,34S,37R,40S)-37-[(2S)-butan-2-yl]-31-ethylidene-15-hydroxy-28-[(1R)-1-hydroxyethyl]-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-16-(2,4,5-trihydroxy-7-methyloctyl)-1,7,10,13,17,23,26,29,32,35,38-undecazatetracyclo[38.3.0.03,7.019,23]tritetracontan-12-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1282.6809 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1283.6882 307.2
[M+Na]+ 1305.6701 305.8
[M-H]- 1281.6736 295.9
[M+NH4]+ 1300.7147 301.8
[M+K]+ 1321.6441 291.7
[M+H-H2O]+ 1265.6782 273.6
[M+HCOO]- 1327.6791 301.5
[M+CH3COO]- 1341.6948 303.2
[M+Na-2H]- 1303.6556 300.4
[M]+ 1282.6804 305.9
[M]- 1282.6814 305.9
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.