CID 155802394

[d-asp3,(e)-dhb7]mc-htyy

Structural Information

Molecular Formula
C55H69N7O14
SMILES
C/C=C/1\C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](CC(=O)N[C@H](C(=O)N[C@H]([C@@H](C(=O)N[C@H](CCC(=O)N1)C(=O)O)C)/C=C/C(=C/[C@H](C)[C@H](CC2=CC=CC=C2)OC)/C)CC3=CC=C(C=C3)O)C(=O)O)CCC4=CC=C(C=C4)O)C
InChI
InChI=1S/C55H69N7O14/c1-7-40-51(69)56-34(5)50(68)60-42(24-18-35-14-19-38(63)20-15-35)52(70)62-45(55(74)75)30-48(66)58-44(28-37-16-21-39(64)22-17-37)53(71)59-41(33(4)49(67)61-43(54(72)73)25-26-47(65)57-40)23-13-31(2)27-32(3)46(76-6)29-36-11-9-8-10-12-36/h7-17,19-23,27,32-34,41-46,63-64H,18,24-26,28-30H2,1-6H3,(H,56,69)(H,57,65)(H,58,66)(H,59,71)(H,60,68)(H,61,67)(H,62,70)(H,72,73)(H,74,75)/b23-13+,31-27+,40-7+/t32-,33-,34+,41-,42-,43+,44-,45+,46-/m0/s1
InChIKey
WIUASVUEJTVYML-YBHJWNOCSA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8-[2-(4-hydroxyphenyl)ethyl]-15-[(4-hydroxyphenyl)methyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-5,19-dimethyl-3,6,9,13,16,20,25-heptaoxo-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1051.4902 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.4975 296.1
[M+Na]+ 1074.4794 299.2
[M-H]- 1050.4829 287.7
[M+NH4]+ 1069.5240 293.1
[M+K]+ 1090.4534 272.5
[M+H-H2O]+ 1034.4875 261.5
[M+HCOO]- 1096.4884 293.5
[M+CH3COO]- 1110.5041 295.9
[M+Na-2H]- 1072.4649 301.4
[M]+ 1051.4897 307.6
[M]- 1051.4907 307.6
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.