CID 139584997

Pahayokolide b

Structural Information

Molecular Formula
C63H90N12O18
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)O)CCC5=CC=CC=C5)[C@@H](C)O)CO
InChI
InChI=1S/C63H90N12O18/c1-6-39-55(85)72-45(33-76)58(88)67-40(7-2)56(86)73-52(35(5)77)61(91)69-42(23-22-36-16-10-8-11-17-36)63(93)75-27-15-21-47(75)60(90)70-43(30-38(78)31-49(80)48(79)28-34(3)4)53(83)62(92)68-41(24-25-50(64)81)54(84)65-32-51(82)74-26-14-20-46(74)59(89)71-44(57(87)66-39)29-37-18-12-9-13-19-37/h6-13,16-19,34-35,38,41-49,52-53,76-80,83H,14-15,20-33H2,1-5H3,(H2,64,81)(H,65,84)(H,66,87)(H,67,88)(H,68,92)(H,69,91)(H,70,90)(H,71,89)(H,72,85)(H,73,86)/b39-6-,40-7+/t35-,38?,41+,42+,43?,44+,45+,46?,47+,48?,49?,52+,53?/m1/s1
InChIKey
OIVBMJYHGKIQDX-RELJIIIESA-N
Compound name
3-[(6S,13S,19S,22S,25E,28S,31Z,34S)-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)-10-(2,4,5-trihydroxy-7-methyloctyl)-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-6-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1302.6497 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1303.656976 302.3
[M+Na]+ 1325.638918 302.1
[M-H]- 1301.642424 291.0
[M+NH4]+ 1320.683523 297.1
[M+K]+ 1341.612858 284.0
[M+H-H2O]+ 1285.646960 267.5
[M+HCOO]- 1347.647901 297.0
[M+CH3COO]- 1361.663551 298.8
[M+Na-2H]- 1323.624366 298.8
[M]+ 1302.64915142 303.2
[M]- 1302.65024858 303.2
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.