CID 493672

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]{[2-(dimethylamino)ethyl]amino}carboxamide

Structural Information

Molecular Formula
C62H82N10O13
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)NCCN(C)C
InChI
InChI=1S/C62H82N10O13/c1-6-7-8-32-85-48-26-22-43(23-27-48)41-16-14-40(15-17-41)42-18-20-44(21-19-42)55(77)66-49-10-9-29-63-58(80)51-33-45(65-62(84)64-30-31-70(4)5)35-71(51)60(82)53(37(2)73)69-57(79)50(28-13-39-11-24-46(75)25-12-39)67-59(81)52-34-47(76)36-72(52)61(83)54(38(3)74)68-56(49)78/h11-12,14-27,37-38,45,47,49-54,73-76H,6-10,13,28-36H2,1-5H3,(H,63,80)(H,66,77)(H,67,81)(H,68,78)(H,69,79)(H2,64,65,84)/t37?,38?,45-,47+,49-,50?,51?,52?,53?,54?/m0/s1
InChIKey
FPCNWONJCYLCAY-QHOKTFFFSA-N
Compound name
N-[(11R,18S,26S)-26-[2-(dimethylamino)ethylcarbamoylamino]-11-hydroxy-3,15-bis(1-hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-18-yl]-4-[4-(4-pentoxyphenyl)phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1174.6063 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.6136 321.7
[M+Na]+ 1197.5955 326.8
[M-H]- 1173.5990 317.0
[M+NH4]+ 1192.6401 321.3
[M+K]+ 1213.5695 312.2
[M+H-H2O]+ 1157.6036 288.9
[M+HCOO]- 1219.6045 320.7
[M+CH3COO]- 1233.6202 322.2
[M+Na-2H]- 1195.5810 332.1
[M]+ 1174.6058 342.8
[M]- 1174.6068 342.8
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.