CID 145958986

Mc-htyahppa

Structural Information

Molecular Formula
C58H75N7O14
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=C(C=C2)O)C(=O)O)C)CCCC3=CC=C(C=C3)O)/C=C/C(=C/[C@H](C)[C@H](CC4=CC=CC=C4)OC)/C
InChI
InChI=1S/C58H75N7O14/c1-33(31-34(2)48(79-8)32-41-13-10-9-11-14-41)17-27-44-35(3)51(69)63-47(57(75)76)29-30-49(68)65(7)38(6)54(72)59-37(5)53(71)62-46(28-22-40-20-25-43(67)26-21-40)56(74)64-50(58(77)78)36(4)52(70)61-45(55(73)60-44)16-12-15-39-18-23-42(66)24-19-39/h9-11,13-14,17-21,23-27,31,34-37,44-48,50,66-67H,6,12,15-16,22,28-30,32H2,1-5,7-8H3,(H,59,72)(H,60,73)(H,61,70)(H,62,71)(H,63,69)(H,64,74)(H,75,76)(H,77,78)/b27-17+,33-31+/t34-,35-,36-,37+,44-,45-,46-,47+,48-,50+/m0/s1
InChIKey
NNMCUUKHSDLGJQ-PBKVJRLFSA-N
Compound name
(5R,8S,11R,12S,15S,18S,19S,22R)-8-[2-(4-hydroxyphenyl)ethyl]-15-[3-(4-hydroxyphenyl)propyl]-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-1,4,7,10,14,17,21-heptazacyclopentacosane-11,22-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1093.5372 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1094.5445 307.4
[M+Na]+ 1116.5264 311.3
[M-H]- 1092.5299 299.9
[M+NH4]+ 1111.5710 304.8
[M+K]+ 1132.5004 282.8
[M+H-H2O]+ 1076.5345 273.5
[M+HCOO]- 1138.5354 305.0
[M+CH3COO]- 1152.5511 307.1
[M+Na-2H]- 1114.5119 313.8
[M]+ 1093.5367 320.2
[M]- 1093.5377 320.2
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.