CID 16133738

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

Structural Information

Molecular Formula
C61H53Cl2N9O17
SMILES
CNCC1=C(C=C2[C@H](NC(=O)[C@@H]3[C@@H](C4=CC(=C(C=C4)OC5=CC6=CC(=C5O)OC7=C(C=C(C[C@@H]8C(=O)N[C@@H](C9=CC(=CC(=C9)OC4=C(C=CC(=C4)[C@H](C(=O)N8)N)O)O)C(=O)N[C@H]6C(=O)N[C@H](C4=CC(=C(C=C4)O)C2=C1O)C(=O)N3)C=C7)Cl)Cl)O)C(=O)NC)O
InChI
InChI=1S/C61H53Cl2N9O17/c1-65-22-33-39(76)21-32-45(53(33)78)31-15-25(5-7-37(31)74)47-58(83)72-51(61(86)71-50(32)57(82)66-2)52(77)26-6-10-41(35(63)16-26)89-44-19-28-18-43(54(44)79)88-40-9-3-23(11-34(40)62)12-36-55(80)68-48(59(84)70-49(28)60(85)69-47)27-13-29(73)20-30(14-27)87-42-17-24(4-8-38(42)75)46(64)56(81)67-36/h3-11,13-21,36,46-52,65,73-79H,12,22,64H2,1-2H3,(H,66,82)(H,67,81)(H,68,80)(H,69,85)(H,70,84)(H,71,86)(H,72,83)/t36-,46-,47-,48+,49-,50+,51+,52-/m1/s1
InChIKey
OYEXLESTFGVHIE-UANYDHAJSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-N-methyl-48-(methylaminomethyl)-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1253.2937 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1254.3010 290.1
[M+Na]+ 1276.2829 304.3
[M-H]- 1252.2864 288.7
[M+NH4]+ 1271.3275 293.6
[M+K]+ 1292.2569 285.8
[M+H-H2O]+ 1236.2910 281.8
[M+HCOO]- 1298.2919 294.1
[M+CH3COO]- 1312.3076 295.3
[M+Na-2H]- 1274.2684 294.9
[M]+ 1253.2932 304.4
[M]- 1253.2942 304.4
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.