CID 16133973

204332-65-0

Structural Information

Molecular Formula
C67H55Cl3N8O18
SMILES
CN(CC1=CC=C(C=C1)Cl)CC2=C(C=C3[C@H](NC(=O)[C@@H]4[C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C1=CC(=CC(=C1)OC1=C(C=CC(=C1)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N[C@H](C1=CC(=C(C=C1)O)C3=C2O)C(=O)N4)C=C8)Cl)Cl)O)C(=O)O)O
InChI
InChI=1S/C67H55Cl3N8O18/c1-78(25-27-2-8-34(68)9-3-27)26-39-45(82)24-38-51(59(39)84)37-18-30(6-10-43(37)80)53-63(88)77-57(66(91)76-56(38)67(92)93)58(83)31-7-13-47(41(70)19-31)96-50-22-33-21-49(60(50)85)95-46-12-4-28(14-40(46)69)15-42-61(86)73-54(64(89)75-55(33)65(90)74-53)32-16-35(79)23-36(17-32)94-48-20-29(5-11-44(48)81)52(71)62(87)72-42/h2-14,16-24,42,52-58,79-85H,15,25-26,71H2,1H3,(H,72,87)(H,73,86)(H,74,90)(H,75,89)(H,76,91)(H,77,88)(H,92,93)/t42-,52-,53-,54+,55-,56+,57+,58-/m1/s1
InChIKey
ZQJBUTJRPOFSEI-NAHYEVNQSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-48-[[(4-chlorophenyl)methyl-methylamino]methyl]-2,26,31,44,47,49,64-heptahydroxy-21,35,38,54,56,59-hexaoxo-7,13,28-trioxa-20,36,39,53,55,58-hexazaundecacyclo[38.14.2.23,6.214,17.219,34.18,12.123,27.129,33.141,45.010,37.046,51]hexahexaconta-3,5,8,10,12(64),14,16,23(61),24,26,29(60),30,32,41(57),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1364.27 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1365.2773 288.0
[M+Na]+ 1387.2592 302.3
[M-H]- 1363.2627 287.8
[M+NH4]+ 1382.3038 291.9
[M+K]+ 1403.2332 283.9
[M+H-H2O]+ 1347.2673 280.2
[M+HCOO]- 1409.2682 292.5
[M+CH3COO]- 1423.2839 293.6
[M+Na-2H]- 1385.2447 293.6
[M]+ 1364.2695 303.5
[M]- 1364.2705 303.5
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.