CID 49766935

3-[15-((1r)-1-hydroxyethyl)(3s,11r)-26-amino-1,4,7,13,16,22-hexaaza-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-18-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)tricyclo[22.3.0.0<9,13>]heptacos-3-yl]propanoic acid

Structural Information

Molecular Formula
C58H72N8O13
SMILES
CCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)N[C@H]4CCCNC(=O)[C@@H]5C[C@@H](CN5C(=O)[C@@H](NC(=O)C(NC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H](NC4=O)[C@@H](C)O)O)CCC7=CC=C(C=C7)O)CCC(=O)O)N
InChI
InChI=1S/C58H72N8O13/c1-3-4-5-29-79-44-23-19-39(20-24-44)37-13-11-36(12-14-37)38-15-17-40(18-16-38)52(72)61-45-7-6-28-60-55(75)48-30-41(59)32-65(48)57(77)47(26-27-50(70)71)63-53(73)46(25-10-35-8-21-42(68)22-9-35)62-56(76)49-31-43(69)33-66(49)58(78)51(34(2)67)64-54(45)74/h8-9,11-24,34,41,43,45-49,51,67-69H,3-7,10,25-33,59H2,1-2H3,(H,60,75)(H,61,72)(H,62,76)(H,63,73)(H,64,74)(H,70,71)/t34-,41+,43-,45+,46?,47+,48+,49+,51+/m1/s1
InChIKey
KXOJUVDCKWCEBF-PLYKUZMDSA-N
Compound name
3-[(3S,9S,11R,15S,18S,24S,26S)-26-amino-11-hydroxy-15-[(1R)-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-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1088.5219 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5292 303.3
[M+Na]+ 1111.5111 309.7
[M-H]- 1087.5146 297.2
[M+NH4]+ 1106.5557 302.8
[M+K]+ 1127.4851 294.1
[M+H-H2O]+ 1071.5192 271.6
[M+HCOO]- 1133.5201 302.8
[M+CH3COO]- 1147.5358 304.8
[M+Na-2H]- 1109.4966 308.1
[M]+ 1088.5214 320.5
[M]- 1088.5224 320.5
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.