CID 155802245

Pahayokolide b

Structural Information

Molecular Formula
C63H90N12O18
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)O)CCC5=CC=CC=C5)C(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+
InChIKey
OIVBMJYHGKIQDX-PLLOCQCISA-N
Compound name
3-[(25E,31Z)-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)-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]+ 1303.6570 302.3
[M+Na]+ 1325.6389 302.1
[M-H]- 1301.6424 291.0
[M+NH4]+ 1320.6835 297.1
[M+K]+ 1341.6129 284.0
[M+H-H2O]+ 1285.6470 267.5
[M+HCOO]- 1347.6479 297.0
[M+CH3COO]- 1361.6636 298.8
[M+Na-2H]- 1323.6244 298.8
[M]+ 1302.6492 303.2
[M]- 1302.6502 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.