CID 139583844

Pahayokolide a

Structural Information

Molecular Formula
C72H105N13O20
SMILES
C/C=C\1/C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NC(C(C(=O)N[C@H](C(=O)NCC(=O)N3CCCC3C(=O)N[C@H](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@@H](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+/t41-,45?,48+,49+,50?,51+,52+,53?,54+,55?,56?,57?,60+,61?/m1/s1
InChIKey
KAWIJJOWYRPPRV-IEUVJMAOSA-N
Compound name
[1-[(6S,13S,19S,22S,25E,28S,31Z,34S)-6-(3-amino-3-oxopropyl)-34-benzyl-25,31-di(ethylidene)-9-hydroxy-22-[(1R)-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]+ 1472.767176 328.1
[M+Na]+ 1494.749118 325.7
[M-H]- 1470.752624 321.0
[M+NH4]+ 1489.793723 323.2
[M+K]+ 1510.723058 307.0
[M+H-H2O]+ 1454.757160 291.8
[M+HCOO]- 1516.758101 322.3
[M+CH3COO]- 1530.773751 323.4
[M+Na-2H]- 1492.734566 330.9
[M]+ 1471.75935142 332.1
[M]- 1471.76044858 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.