CID 16133742

Amino-dichloro-n-[(4-fluorophenyl)methyl]-heptahydroxy-hexaoxo-[?]carboxamide

Structural Information

Molecular Formula
C65H51Cl2FN8O17
SMILES
C1[C@@H]2C(=O)N[C@@H](C3=CC(=CC(=C3)OC4=C(C=CC(=C4)[C@H](C(=O)N2)N)O)O)C(=O)N[C@@H]5C6=CC(=C(C(=C6)OC7=C(C=C(C=C7)[C@H]([C@H]8C(=O)N[C@@H](C9=C(C(=CC(=C9)O)O)C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)C(=O)NCC2=CC=C(C=C2)F)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C65H51Cl2FN8O17/c66-39-13-27-3-11-45(39)92-48-20-32-21-49(58(48)83)93-46-12-6-30(18-40(46)67)57(82)56-65(90)75-55(61(86)70-25-26-1-7-33(68)8-2-26)38-23-35(78)24-44(81)50(38)37-17-29(5-9-42(37)79)52(62(87)76-56)73-64(89)54(32)74-63(88)53-31-15-34(77)22-36(16-31)91-47-19-28(4-10-43(47)80)51(69)60(85)71-41(14-27)59(84)72-53/h1-13,15-24,41,51-57,77-83H,14,25,69H2,(H,70,86)(H,71,85)(H,72,84)(H,73,89)(H,74,88)(H,75,90)(H,76,87)/t41-,51-,52-,53+,54-,55+,56+,57-/m1/s1
InChIKey
SDGGPYXLKKLXPR-VFIHPRCOSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-N-[(4-fluorophenyl)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(51),47,49,62,65-henicosaene-52-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1304.2733 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1305.2806 290.4
[M+Na]+ 1327.2625 304.9
[M-H]- 1303.2660 289.6
[M+NH4]+ 1322.3071 294.2
[M+K]+ 1343.2365 286.2
[M+H-H2O]+ 1287.2706 282.0
[M+HCOO]- 1349.2715 294.7
[M+CH3COO]- 1363.2872 295.8
[M+Na-2H]- 1325.2480 294.9
[M]+ 1304.2728 306.0
[M]- 1304.2738 306.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.