CID 155802029

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

Structural Information

Molecular Formula
C56H71N7O14
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)CCC3=CC=C(C=C3)O)C(=O)O)CCC4=CC=C(C=C4)O)C
InChI
InChI=1S/C56H71N7O14/c1-7-41-52(70)57-35(5)51(69)61-44(26-19-37-16-22-40(65)23-17-37)54(72)63-46(56(75)76)31-49(67)59-43(25-18-36-14-20-39(64)21-15-36)53(71)60-42(34(4)50(68)62-45(55(73)74)27-28-48(66)58-41)24-13-32(2)29-33(3)47(77-6)30-38-11-9-8-10-12-38/h7-17,20-24,29,33-35,42-47,64-65H,18-19,25-28,30-31H2,1-6H3,(H,57,70)(H,58,66)(H,59,67)(H,60,71)(H,61,69)(H,62,68)(H,63,72)(H,73,74)(H,75,76)/b24-13+,32-29+,41-7+/t33-,34-,35+,42-,43-,44-,45+,46+,47-/m0/s1
InChIKey
DGGUSUVUIGDKFF-VABYWWARSA-N
Compound name
(2E,5R,8S,11R,15S,18S,19S,22R)-2-ethylidene-8,15-bis[2-(4-hydroxyphenyl)ethyl]-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

1065.5059 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.5132 298.6
[M+Na]+ 1088.4951 301.7
[M-H]- 1064.4986 290.2
[M+NH4]+ 1083.5397 295.5
[M+K]+ 1104.4691 274.9
[M+H-H2O]+ 1048.5032 263.9
[M+HCOO]- 1110.5041 295.9
[M+CH3COO]- 1124.5198 298.2
[M+Na-2H]- 1086.4806 304.0
[M]+ 1065.5054 310.1
[M]- 1065.5064 310.1
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.