CID 155802147

Pahayokolide a

Structural Information

Molecular Formula
C72H105N13O20
SMILES
C/C=C\1/C(=O)NC(C(=O)N/C(=C/C)/C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(C(=O)NC(C(=O)NCC(=O)N3CCCC3C(=O)NC(C(=O)N1)CC4=CC=CC=C4)CCC(=O)N)O)CC(CC(C(CC(C)C)O)O)OC(=O)C(CC(C)C)N(C)C(=O)C)CCC5=CC=CC=C5)C(C)O)CO
InChI
InChI=1S/C72H105N13O20/c1-10-46-63(95)81-52(38-86)66(98)76-47(11-2)64(96)82-60(41(7)87)69(101)78-49(27-26-43-20-14-12-15-21-43)71(103)85-31-19-25-54(85)68(100)79-50(35-45(36-57(90)56(89)33-40(5)6)105-72(104)55(32-39(3)4)83(9)42(8)88)61(93)70(102)77-48(28-29-58(73)91)62(94)74-37-59(92)84-30-18-24-53(84)67(99)80-51(65(97)75-46)34-44-22-16-13-17-23-44/h10-17,20-23,39-41,45,48-57,60-61,86-87,89-90,93H,18-19,24-38H2,1-9H3,(H2,73,91)(H,74,94)(H,75,97)(H,76,98)(H,77,102)(H,78,101)(H,79,100)(H,80,99)(H,81,95)(H,82,96)/b46-10-,47-11+
InChIKey
KAWIJJOWYRPPRV-XNHNMQOCSA-N
Compound name
[1-[(25E,31Z)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-(1-hydroxyethyl)-28-(hydroxymethyl)-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-19-(2-phenylethyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] 2-[acetyl(methyl)amino]-4-methylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1471.7599 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1472.7672 328.1
[M+Na]+ 1494.7491 325.7
[M-H]- 1470.7526 321.0
[M+NH4]+ 1489.7937 323.2
[M+K]+ 1510.7231 307.0
[M+H-H2O]+ 1454.7572 291.8
[M+HCOO]- 1516.7581 322.3
[M+CH3COO]- 1530.7738 323.4
[M+Na-2H]- 1492.7346 330.9
[M]+ 1471.7594 332.1
[M]- 1471.7604 332.1
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.