CID 171990307

Tychonemamide b

Structural Information

Molecular Formula
C73H106N12O19
SMILES
CCC(C)C1C(=O)NC(C(=O)N/C(=C/C)/C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)CC(C(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)N4CCCC4C(=O)N1)CCC(=O)N)O)CC(CC(CC5=CC=CC=C5)O)OC(=O)C(CC(C)C)N(C)C(=O)C)CCC6=CC=CC=C6)C(C)O)CO
InChI
InChI=1S/C73H106N12O19/c1-9-42(5)61-68(98)79-53(40-86)66(96)76-50(10-2)65(95)81-62(43(6)87)69(99)78-52(28-27-45-20-13-11-14-21-45)71(101)84-32-17-24-54(84)58(90)37-47(36-49(38-48(89)35-46-22-15-12-16-23-46)104-73(103)57(34-41(3)4)82(8)44(7)88)63(93)70(100)77-51(29-30-59(74)91)64(94)75-39-60(92)83-31-19-26-56(83)72(102)85-33-18-25-55(85)67(97)80-61/h10-16,20-23,41-43,47-49,51-57,61-63,86-87,89,93H,9,17-19,24-40H2,1-8H3,(H2,74,91)(H,75,94)(H,76,96)(H,77,100)(H,78,99)(H,79,98)(H,80,97)(H,81,95)/b50-10+
InChIKey
HUVQRSMKZBZHPP-JOLBNTKLSA-N
Compound name
[1-[(31E)-12-(3-amino-3-oxopropyl)-37-butan-2-yl-31-ethylidene-15-hydroxy-28-(1-hydroxyethyl)-34-(hydroxymethyl)-2,8,11,14,18,24,27,30,33,36,39-undecaoxo-25-(2-phenylethyl)-1,7,10,13,23,26,29,32,35,38-decazatetracyclo[38.3.0.03,7.019,23]tritetracontan-16-yl]-4-hydroxy-5-phenylpentan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1454.7698 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1455.7771 327.6
[M+Na]+ 1477.7590 327.1
[M-H]- 1453.7625 321.6
[M+NH4]+ 1472.8036 323.9
[M+K]+ 1493.7330 311.3
[M+H-H2O]+ 1437.7671 292.2
[M+HCOO]- 1499.7680 323.1
[M+CH3COO]- 1513.7837 324.2
[M+Na-2H]- 1475.7445 329.0
[M]+ 1454.7693 335.3
[M]- 1454.7703 335.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.