CID 493660

N-[(11s,19s,26r)-7,22-bis(hydroxyethyl)-26-hydroxy-4-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,20,23-hexaoxo-19-({4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carbonylamino)-3,6,9,15,21,24-hexaazatricyclo[22.3.0.0<9,13>]heptacos-11-yl]pyrazol-4-ylcarboxamide

Structural Information

Molecular Formula
C61H74N10O13
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)NC(=O)C8=CNN=C8
InChI
InChI=1S/C61H74N10O13/c1-4-5-6-28-84-47-24-20-41(21-25-47)39-14-12-38(13-15-39)40-16-18-42(19-17-40)54(76)66-48-8-7-27-62-58(80)50-29-44(65-55(77)43-31-63-64-32-43)33-70(50)60(82)52(35(2)72)69-57(79)49(26-11-37-9-22-45(74)23-10-37)67-59(81)51-30-46(75)34-71(51)61(83)53(36(3)73)68-56(48)78/h9-10,12-25,31-32,35-36,44,46,48-53,72-75H,4-8,11,26-30,33-34H2,1-3H3,(H,62,80)(H,63,64)(H,65,77)(H,66,76)(H,67,81)(H,68,78)(H,69,79)/t35?,36?,44-,46+,48-,49?,50?,51?,52?,53?/m0/s1
InChIKey
MWQJKYDXMCILIE-UOAPGKIUSA-N
Compound name
N-[(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]-1H-pyrazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1154.5437 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1155.5510 294.4
[M+Na]+ 1177.5329 301.5
[M-H]- 1153.5364 288.2
[M+NH4]+ 1172.5775 294.2
[M+K]+ 1193.5069 287.5
[M+H-H2O]+ 1137.5410 262.6
[M+HCOO]- 1199.5419 294.2
[M+CH3COO]- 1213.5576 296.2
[M+Na-2H]- 1175.5184 294.4
[M]+ 1154.5432 314.0
[M]- 1154.5442 314.0
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.