CID 16133960

104581-77-3

Structural Information

Molecular Formula
C63H53Cl2N7O20
SMILES
CC(C)(C)OC(=O)N[C@@H]1C2=CC(=C(C=C2)O)OC3=CC(=CC(=C3)O)[C@H]4C(=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)O)O)Cl)O)OC2=C(C=C(C[C@H](C(=O)N4)NC1=O)C=C2)Cl
InChI
InChI=1S/C63H53Cl2N7O20/c1-63(2,3)92-62(88)72-48-26-6-9-39(76)43(18-26)89-32-15-28(14-30(73)21-32)49-58(83)69-50-29-19-44(90-41-10-4-24(12-35(41)64)13-37(55(80)67-49)66-56(48)81)54(79)45(20-29)91-42-11-7-27(17-36(42)65)53(78)52-60(85)70-51(61(86)87)34-22-31(74)23-40(77)46(34)33-16-25(5-8-38(33)75)47(57(82)71-52)68-59(50)84/h4-12,14-23,37,47-53,73-79H,13H2,1-3H3,(H,66,81)(H,67,80)(H,68,84)(H,69,83)(H,70,85)(H,71,82)(H,72,88)(H,86,87)/t37-,47-,48-,49+,50-,51+,52+,53-/m1/s1
InChIKey
PLVIBWSHKFMVSL-YYMLIVBDSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-5,15-dichloro-2,26,31,44,47,49,64-heptahydroxy-22-[(2-methylpropan-2-yl)oxycarbonylamino]-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-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1297.2722 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1298.2795 295.9
[M+Na]+ 1320.2614 310.2
[M-H]- 1296.2649 295.1
[M+NH4]+ 1315.3060 299.4
[M+K]+ 1336.2354 290.3
[M+H-H2O]+ 1280.2695 287.3
[M+HCOO]- 1342.2704 299.8
[M+CH3COO]- 1356.2861 300.9
[M+Na-2H]- 1318.2469 298.8
[M]+ 1297.2717 309.5
[M]- 1297.2727 309.5
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.