CID 146684766

Mc-hphhty

Structural Information

Molecular Formula
C57H73N7O13
SMILES
C[C@H]1[C@@H](NC(=O)[C@@H](NC(=O)[C@H]([C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)C(=C)N(C(=O)CC[C@@H](NC1=O)C(=O)O)C)C)CCC2=CC=CC=C2)C(=O)O)C)CCC3=CC=C(C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C57H73N7O13/c1-33(31-34(2)47(77-8)32-41-17-13-10-14-18-41)19-26-43-35(3)50(67)62-46(56(73)74)29-30-48(66)64(7)38(6)53(70)58-37(5)52(69)61-45(27-22-39-15-11-9-12-16-39)55(72)63-49(57(75)76)36(4)51(68)60-44(54(71)59-43)28-23-40-20-24-42(65)25-21-40/h9-21,24-26,31,34-37,43-47,49,65H,6,22-23,27-30,32H2,1-5,7-8H3,(H,58,70)(H,59,71)(H,60,68)(H,61,69)(H,62,67)(H,63,72)(H,73,74)(H,75,76)/b26-19+,33-31+/t34-,35-,36-,37+,43-,44-,45-,46+,47-,49+/m0/s1
InChIKey
GPSIPJQQMCPLFC-ZOGHLDEHSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-15-[2-(4-hydroxyphenyl)ethyl]-18-[(1E,3E,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,5,12,19-tetramethyl-2-methylidene-3,6,9,13,16,20,25-heptaoxo-8-(2-phenylethyl)-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

1063.5266 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1064.5339 304.4
[M+Na]+ 1086.5158 308.5
[M-H]- 1062.5193 296.6
[M+NH4]+ 1081.5604 301.8
[M+K]+ 1102.4898 279.7
[M+H-H2O]+ 1046.5239 270.1
[M+HCOO]- 1108.5248 302.1
[M+CH3COO]- 1122.5405 304.3
[M+Na-2H]- 1084.5013 310.2
[M]+ 1063.5261 318.1
[M]- 1063.5271 318.1
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.