CID 493664

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-aminoacetamide

Structural Information

Molecular Formula
C59H75N9O13
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)CN
InChI
InChI=1S/C59H75N9O13/c1-4-5-6-28-81-45-24-20-40(21-25-45)38-14-12-37(13-15-38)39-16-18-41(19-17-39)53(74)63-46-8-7-27-61-56(77)48-29-42(62-50(73)31-60)32-67(48)58(79)51(34(2)69)66-55(76)47(26-11-36-9-22-43(71)23-10-36)64-57(78)49-30-44(72)33-68(49)59(80)52(35(3)70)65-54(46)75/h9-10,12-25,34-35,42,44,46-49,51-52,69-72H,4-8,11,26-33,60H2,1-3H3,(H,61,77)(H,62,73)(H,63,74)(H,64,78)(H,65,75)(H,66,76)/t34?,35?,42-,44+,46-,47?,48?,49?,51?,52?/m0/s1
InChIKey
DTUYIGOWKISGJA-RVFQHGGOSA-N
Compound name
N-[(11R,18S,26S)-26-[(2-aminoacetyl)amino]-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

1117.5485 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1118.5558 308.9
[M+Na]+ 1140.5377 314.6
[M-H]- 1116.5412 303.4
[M+NH4]+ 1135.5823 308.5
[M+K]+ 1156.5117 300.1
[M+H-H2O]+ 1100.5458 276.7
[M+HCOO]- 1162.5467 308.2
[M+CH3COO]- 1176.5624 310.1
[M+Na-2H]- 1138.5232 316.6
[M]+ 1117.5480 328.1
[M]- 1117.5490 328.1
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.