CID 493655

2-[[hydroxy-bis(1-hydroxyethyl)-[2-(4-hydroxyphenyl)ethyl]-hexaoxo-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino][?]yl]amino]acetic acid

Structural Information

Molecular Formula
C59H74N8O14
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)C5C[C@@H](CN5C(=O)C(NC(=O)C(NC(=O)C6C[C@H](CN6C(=O)C(NC4=O)C(C)O)O)CCC7=CC=C(C=C7)O)C(C)O)NCC(=O)O
InChI
InChI=1S/C59H74N8O14/c1-4-5-6-28-81-45-24-20-40(21-25-45)38-14-12-37(13-15-38)39-16-18-41(19-17-39)53(74)62-46-8-7-27-60-56(77)48-29-42(61-31-50(72)73)32-66(48)58(79)51(34(2)68)65-55(76)47(26-11-36-9-22-43(70)23-10-36)63-57(78)49-30-44(71)33-67(49)59(80)52(35(3)69)64-54(46)75/h9-10,12-25,34-35,42,44,46-49,51-52,61,68-71H,4-8,11,26-33H2,1-3H3,(H,60,77)(H,62,74)(H,63,78)(H,64,75)(H,65,76)(H,72,73)/t34?,35?,42-,44+,46-,47?,48?,49?,51?,52?/m0/s1
InChIKey
WOXCNAIHJBZYCC-RVFQHGGOSA-N
Compound name
2-[[(11R,18S,26S)-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-[[4-[4-(4-pentoxyphenyl)phenyl]benzoyl]amino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-26-yl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1118.5325 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1119.5398 306.6
[M+Na]+ 1141.5217 312.4
[M-H]- 1117.5252 301.3
[M+NH4]+ 1136.5663 306.1
[M+K]+ 1157.4957 296.8
[M+H-H2O]+ 1101.5298 274.7
[M+HCOO]- 1163.5307 306.0
[M+CH3COO]- 1177.5464 307.9
[M+Na-2H]- 1139.5072 312.3
[M]+ 1118.5320 324.2
[M]- 1118.5330 324.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.