CID 16133931

164515-57-5

Structural Information

Molecular Formula
C51H43Cl2N5O16
SMILES
COC(=O)[C@@H]1C2=C(C(=CC(=C2)O)O)C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=C(C(=CC(=C6)[C@H](C(=O)N4)N)OC7=C(C=C(C=C7)C[C@H](C(=O)O)NC(=O)OCC8=CC=CC=C8)Cl)O)Cl)O)C(=O)N1)O
InChI
InChI=1S/C51H43Cl2N5O16/c1-71-50(69)42-29-19-27(59)20-34(61)39(29)28-15-24(8-10-33(28)60)41-47(65)58-43(48(66)57-42)44(62)25-9-12-36(31(53)16-25)74-38-18-26(40(54)46(64)56-41)17-37(45(38)63)73-35-11-7-23(13-30(35)52)14-32(49(67)68)55-51(70)72-21-22-5-3-2-4-6-22/h2-13,15-20,32,40-44,59-63H,14,21,54H2,1H3,(H,55,70)(H,56,64)(H,57,66)(H,58,65)(H,67,68)/t32-,40-,41-,42+,43+,44-/m1/s1
InChIKey
OEBJGXGIGGEAIM-YJXGZTLTSA-N
Compound name
(2R)-3-[4-[[(1R,13S,16S,17R,28R)-28-amino-20-chloro-5,8,10,17,24-pentahydroxy-13-methoxycarbonyl-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7(12),8,10,18,20,23,25,27(33),34-dodecaen-25-yl]oxy]-3-chlorophenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1051.2081 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1052.2154 283.2
[M+Na]+ 1074.1973 291.8
[M-H]- 1050.2008 279.8
[M+NH4]+ 1069.2419 284.6
[M+K]+ 1090.1713 270.8
[M+H-H2O]+ 1034.2054 261.7
[M+HCOO]- 1096.2063 285.4
[M+CH3COO]- 1110.2220 287.6
[M+Na-2H]- 1072.1828 292.3
[M]+ 1051.2076 305.5
[M]- 1051.2086 305.5
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.