CID 493701

(18s,26s,11r)-26-amino-3,15-bis(hydroxyethyl)-11-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-18-[({4-[4-(4-octyloxyphenyl)phenyl]phenyl}methyl)amino]-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacosane-2,5,8,14,17,23-hexaone

Structural Information

Molecular Formula
C60H80N8O11
SMILES
CCCCCCCCOC1=CC=C(C=C1)C2=CC=C(C=C2)C3=CC=C(C=C3)CN[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)N
InChI
InChI=1S/C60H80N8O11/c1-4-5-6-7-8-9-31-79-48-27-23-44(24-28-48)43-21-19-42(20-22-43)41-17-12-40(13-18-41)34-63-49-11-10-30-62-57(75)51-32-45(61)35-67(51)59(77)53(37(2)69)66-56(74)50(29-16-39-14-25-46(71)26-15-39)64-58(76)52-33-47(72)36-68(52)60(78)54(38(3)70)65-55(49)73/h12-15,17-28,37-38,45,47,49-54,63,69-72H,4-11,16,29-36,61H2,1-3H3,(H,62,75)(H,64,76)(H,65,73)(H,66,74)/t37?,38?,45-,47+,49-,50?,51?,52?,53?,54?/m0/s1
InChIKey
GUMKNALUGQMKEL-QHOKTFFFSA-N
Compound name
(11R,18S,26S)-26-amino-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-18-[[4-[4-(4-octoxyphenyl)phenyl]phenyl]methylamino]-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,23-hexone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1088.5946 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.6019 307.9
[M+Na]+ 1111.5838 315.3
[M-H]- 1087.5873 300.9
[M+NH4]+ 1106.6284 307.5
[M+K]+ 1127.5578 299.5
[M+H-H2O]+ 1071.5919 276.3
[M+HCOO]- 1133.5928 307.4
[M+CH3COO]- 1147.6085 309.3
[M+Na-2H]- 1109.5693 312.6
[M]+ 1088.5941 325.3
[M]- 1088.5951 325.3
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.