CID 16130819

2-[[bis(3,5-dichloro-4-hydroxy-phenyl)-[[2-(3,5-dichloro-4-hydroxy-phenyl)-2-oxo-acetyl]amino]-hydroxy-methyl-pentaoxo-[?]carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid

Structural Information

Molecular Formula
C61H45Cl6N7O16
SMILES
CN1C(CC2=CC=C(C=C2)OC3=CC4=CC(=C3O)C5=CC6=C(C=C5)C(C[C@H](C(=O)NC(C(=O)N[C@H]4C(=O)NC(C1=O)C7=CC(=C(C(=C7)Cl)O)Cl)C8=CC(=C(C(=C8)Cl)O)Cl)NC(=O)C(=O)C9=CC(=C(C(=C9)Cl)O)Cl)C(=O)N6)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C61H45Cl6N7O16/c1-74-43(56(83)73-48(61(88)89)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)90-44-21-26-13-33(50(44)77)25-6-11-32-34(54(81)68-41(32)20-25)22-42(69-59(86)49(76)29-18-39(66)53(80)40(67)19-29)55(82)70-46(27-14-35(62)51(78)36(63)15-27)57(84)71-45(26)58(85)72-47(60(74)87)28-16-37(64)52(79)38(65)17-28/h2-11,13-21,34,42-43,45-48,75,77-80H,12,22H2,1H3,(H,68,81)(H,69,86)(H,70,82)(H,71,84)(H,72,85)(H,73,83)(H,88,89)/t34?,42-,43?,45-,46?,47?,48?/m1/s1
InChIKey
ZFUGTFLRENMBAG-NOXZWXPBSA-N
Compound name
2-[[(17R,23R)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-37-hydroxy-28-methyl-14,18,21,24,27-pentaoxo-2-oxa-13,19,22,25,28-pentazahexacyclo[29.2.2.13,7.18,12.05,23.011,15]heptatriaconta-1(33),3,5,7(37),8(36),9,11,31,34-nonaene-29-carbonyl]amino]-2-(4-hydroxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1341.1053 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1342.1126 272.1
[M+Na]+ 1364.0945 282.1
[M-H]- 1340.0980 271.7
[M+NH4]+ 1359.1391 274.9
[M+K]+ 1380.0685 266.8
[M+H-H2O]+ 1324.1026 261.0
[M+HCOO]- 1386.1035 275.8
[M+CH3COO]- 1400.1192 277.5
[M+Na-2H]- 1362.0800 278.6
[M]+ 1341.1048 289.3
[M]- 1341.1058 289.3
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.