CID 16133990

562105-40-2

Structural Information

Molecular Formula
C69H62Cl2N8O18
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=CC(=C(C(=C9C2=C(C=CC(=C2)[C@H](C(=O)N8)NC5=O)O)O)CNC2C3CC4CC(C3)CC2C4)O)C(=O)O)O)Cl)O)OC2=C(C=C1C=C2)Cl
InChI
InChI=1S/C69H62Cl2N8O18/c70-41-14-26-1-7-47(41)96-50-21-35-22-51(62(50)86)97-48-8-4-31(19-42(48)71)60(84)59-68(92)78-58(69(93)94)39-24-46(83)40(25-73-54-32-10-27-9-28(12-32)13-33(54)11-27)61(85)52(39)38-18-30(3-5-44(38)81)55(65(89)79-59)76-67(91)57(35)77-66(90)56-34-16-36(80)23-37(17-34)95-49-20-29(2-6-45(49)82)53(72)64(88)74-43(15-26)63(87)75-56/h1-8,14,16-24,27-28,32-33,43,53-60,73,80-86H,9-13,15,25,72H2,(H,74,88)(H,75,87)(H,76,91)(H,77,90)(H,78,92)(H,79,89)(H,93,94)/t27?,28?,32?,33?,43-,53-,54?,55-,56+,57-,58+,59+,60-/m1/s1
InChIKey
RCIWFJICDRFFIW-OMGQGOBZSA-N
Compound name
(1S,2R,19R,22R,34S,37R,40R,52S)-48-[(2-adamantylamino)methyl]-22-amino-5,15-dichloro-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),42,44,46,48,50,62,65-henicosaene-52-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1360.356 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1361.3633 306.7
[M+Na]+ 1383.3452 320.8
[M-H]- 1359.3487 307.6
[M+NH4]+ 1378.3898 311.0
[M+K]+ 1399.3192 307.3
[M+H-H2O]+ 1343.3533 304.6
[M+HCOO]- 1405.3542 311.2
[M+CH3COO]- 1419.3699 311.7
[M+Na-2H]- 1381.3307 310.5
[M]+ 1360.3555 318.3
[M]- 1360.3565 318.3
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.