CID 16133992

562105-42-4

Structural Information

Molecular Formula
C77H84Cl2N8O18
SMILES
CCCCCCCCCCCCCCCCCCNCC1=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)O)O
InChI
InChI=1S/C77H84Cl2N8O18/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26-81-38-49-55(91)37-48-61(69(49)93)47-31-41(20-22-53(47)89)63-73(97)87-67(76(100)86-66(48)77(101)102)68(92)42-21-25-57(51(79)32-42)105-60-35-44-34-59(70(60)94)104-56-24-18-39(27-50(56)78)28-52-71(95)83-64(74(98)85-65(44)75(99)84-63)43-29-45(88)36-46(30-43)103-58-33-40(19-23-54(58)90)62(80)72(96)82-52/h18-25,27,29-37,52,62-68,81,88-94H,2-17,26,28,38,80H2,1H3,(H,82,96)(H,83,95)(H,84,99)(H,85,98)(H,86,100)(H,87,97)(H,101,102)/t52-,62-,63-,64+,65-,66+,67+,68-/m1/s1
InChIKey
LRCLYHPNFXIUCC-JCHYSUEVSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-22-amino-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-48-[(octadecylamino)methyl]-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

1478.5281 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1479.5354 304.2
[M+Na]+ 1501.5173 318.5
[M-H]- 1477.5208 302.9
[M+NH4]+ 1496.5619 307.6
[M+K]+ 1517.4913 299.0
[M+H-H2O]+ 1461.5254 295.6
[M+HCOO]- 1523.5263 307.8
[M+CH3COO]- 1537.5420 308.6
[M+Na-2H]- 1499.5028 308.9
[M]+ 1478.5276 317.8
[M]- 1478.5286 317.8
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.