CID 493713

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]-2,5-diaminopentanamide

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)C(CCCN)N
InChI
InChI=1S/C62H82N10O13/c1-4-5-6-31-85-47-26-22-42(23-27-47)40-16-14-39(15-17-40)41-18-20-43(21-19-41)55(77)67-49-10-8-30-65-59(81)51-32-44(66-56(78)48(64)9-7-29-63)34-71(51)61(83)53(36(2)73)70-58(80)50(28-13-38-11-24-45(75)25-12-38)68-60(82)52-33-46(76)35-72(52)62(84)54(37(3)74)69-57(49)79/h11-12,14-27,36-37,44,46,48-54,73-76H,4-10,13,28-35,63-64H2,1-3H3,(H,65,81)(H,66,78)(H,67,77)(H,68,82)(H,69,79)(H,70,80)/t36?,37?,44-,46+,48?,49-,50?,51?,52?,53?,54?/m0/s1
InChIKey
VOVTVHINWQSLFW-UFUAWTKBSA-N
Compound name
N-[(11R,18S,26S)-26-(2,5-diaminopentanoylamino)-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

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1175.6136 318.3
[M+Na]+ 1197.5955 323.2
[M-H]- 1173.5990 313.4
[M+NH4]+ 1192.6401 317.9
[M+K]+ 1213.5695 310.0
[M+H-H2O]+ 1157.6036 285.5
[M+HCOO]- 1219.6045 317.3
[M+CH3COO]- 1233.6202 318.8
[M+Na-2H]- 1195.5810 329.2
[M]+ 1174.6058 339.0
[M]- 1174.6068 339.0
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.