CID 493680

N-((18s,26s,11r)-26-amino-3-{3-[bis(2-aminoethyl)amino]propyl}-11-hydroxy-15-(hydroxyethyl)-6-[2-(4-hydroxyphenyl)ethyl]-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexaazatricyclo[22.3.0.0<9,13>]heptacos-18-yl){4-[4-(4-pentyloxyphenyl)phenyl]phenyl}carboxamide

Structural Information

Molecular Formula
C62H85N11O11
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)CCCN(CCN)CCN)N
InChI
InChI=1S/C62H85N11O11/c1-3-4-5-34-84-49-25-21-44(22-26-49)42-15-13-41(14-16-42)43-17-19-45(20-18-43)56(77)67-50-8-6-30-66-59(80)53-35-46(65)37-72(53)61(82)52(9-7-31-71(32-28-63)33-29-64)69-57(78)51(27-12-40-10-23-47(75)24-11-40)68-60(81)54-36-48(76)38-73(54)62(83)55(39(2)74)70-58(50)79/h10-11,13-26,39,46,48,50-55,74-76H,3-9,12,27-38,63-65H2,1-2H3,(H,66,80)(H,67,77)(H,68,81)(H,69,78)(H,70,79)/t39?,46-,48+,50-,51?,52?,53?,54?,55?/m0/s1
InChIKey
WAIBNSJZXQOBQR-AIZQYVJVSA-N
Compound name
N-[(11R,18S,26S)-26-amino-3-[3-[bis(2-aminoethyl)amino]propyl]-11-hydroxy-15-(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

1159.643 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1160.6503 320.4
[M+Na]+ 1182.6322 326.1
[M-H]- 1158.6357 313.8
[M+NH4]+ 1177.6768 319.8
[M+K]+ 1198.6062 313.7
[M+H-H2O]+ 1142.6403 287.9
[M+HCOO]- 1204.6412 319.2
[M+CH3COO]- 1218.6569 320.7
[M+Na-2H]- 1180.6177 331.7
[M]+ 1159.6425 340.8
[M]- 1159.6435 340.8
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.