CID 44254417

Lyngbyazothrin a

Structural Information

Molecular Formula
C62H96N12O19
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=C(C=C5)OC)[C@@H](C)O)CO
InChI
InChI=1S/C62H96N12O19/c1-8-33(5)50-58(88)69-42(31-75)55(85)65-38(9-2)54(84)71-51(34(6)76)59(89)67-40(21-18-35-16-19-37(93-7)20-17-35)61(91)73-25-10-13-43(73)56(86)68-41(28-36(77)29-47(79)46(78)27-32(3)4)52(82)60(90)66-39(22-23-48(63)80)53(83)64-30-49(81)72-24-12-15-45(72)62(92)74-26-11-14-44(74)57(87)70-50/h9,16-17,19-20,32-34,36,39-47,50-52,75-79,82H,8,10-15,18,21-31H2,1-7H3,(H2,63,80)(H,64,83)(H,65,85)(H,66,90)(H,67,89)(H,68,86)(H,69,88)(H,70,87)(H,71,84)/b38-9+/t33-,34+,36?,39-,40?,41?,42-,43-,44-,45-,46?,47?,50+,51-,52?/m0/s1
InChIKey
ACFCYNJDAMJVRV-NPTOQFMUSA-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)-25-[2-(4-methoxyphenyl)ethyl]-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-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

1312.6915 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1313.6988 311.6
[M+Na]+ 1335.6807 310.2
[M-H]- 1311.6842 300.7
[M+NH4]+ 1330.7253 306.2
[M+K]+ 1351.6547 295.7
[M+H-H2O]+ 1295.6888 278.5
[M+HCOO]- 1357.6897 305.8
[M+CH3COO]- 1371.7054 307.4
[M+Na-2H]- 1333.6662 305.2
[M]+ 1312.6910 309.6
[M]- 1312.6920 309.6
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

No patent data available for this compound.