CID 16130820

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

Structural Information

Molecular Formula
C61H45Cl6N7O17
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)O)C(=O)NC(C1=CC=C(C=C1)O)C(=O)O
InChI
InChI=1S/C61H45Cl6N7O17/c1-74-42(54(82)73-47(59(87)88)24-4-7-30(75)8-5-24)12-23-2-9-31(10-3-23)91-43-21-26-13-32(49(43)77)25-6-11-33-40(20-25)69-60(89)61(33,90)22-41(68-57(85)48(76)29-18-38(66)52(80)39(67)19-29)53(81)70-45(27-14-34(62)50(78)35(63)15-27)55(83)71-44(26)56(84)72-46(58(74)86)28-16-36(64)51(79)37(65)17-28/h2-11,13-21,41-42,44-47,75,77-80,90H,12,22H2,1H3,(H,68,85)(H,69,89)(H,70,81)(H,71,83)(H,72,84)(H,73,82)(H,87,88)/t41-,42?,44-,45?,46?,47?,61?/m1/s1
InChIKey
NGSUYOQYYVLKJJ-AGIHSGNUSA-N
Compound name
2-[[(17R,23R)-20,26-bis(3,5-dichloro-4-hydroxyphenyl)-17-[[2-(3,5-dichloro-4-hydroxyphenyl)-2-oxoacetyl]amino]-15,37-dihydroxy-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

1357.1003 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1358.1076 273.8
[M+Na]+ 1380.0895 283.8
[M-H]- 1356.0930 273.3
[M+NH4]+ 1375.1341 276.5
[M+K]+ 1396.0635 268.0
[M+H-H2O]+ 1340.0976 262.6
[M+HCOO]- 1402.0985 277.4
[M+CH3COO]- 1416.1142 279.1
[M+Na-2H]- 1378.0750 280.2
[M]+ 1357.0998 290.2
[M]- 1357.1008 290.2
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.