CID 16133956

562105-47-9

Structural Information

Molecular Formula
C67H68Cl2N6O18
SMILES
CC(C)(C)OC(=O)N[C@@H]1C2=CC(=C(C(=C2)OC3=C(C=C(C=C3)C[C@H](C(=O)O)NC(=O)OCC4=CC=CC=C4)Cl)O)OC5=C(C=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=CC(=C(C(=C7C8=C(C=CC(=C8)[C@H](C(=O)N6)NC1=O)O)O)CNC9C1CC2CC(C1)CC9C2)O)C(=O)OC)O)Cl
InChI
InChI=1S/C67H68Cl2N6O18/c1-67(2,3)93-66(88)75-54-38-25-49(91-47-14-10-31(21-42(47)68)22-44(63(84)85)71-65(87)90-29-30-8-6-5-7-9-30)59(80)50(26-38)92-48-15-12-35(24-43(48)69)57(78)56-62(83)73-55(64(86)89-4)40-27-46(77)41(28-70-52-36-17-32-16-33(19-36)20-37(52)18-32)58(79)51(40)39-23-34(11-13-45(39)76)53(60(81)74-56)72-61(54)82/h5-15,21,23-27,32-33,36-37,44,52-57,70,76-80H,16-20,22,28-29H2,1-4H3,(H,71,87)(H,72,82)(H,73,83)(H,74,81)(H,75,88)(H,84,85)/t32?,33?,36?,37?,44-,52?,53-,54-,55+,56+,57-/m1/s1
InChIKey
GRQOSRHJEDIDMD-CLLIQOFQSA-N
Compound name
(2R)-3-[4-[[(1R,13S,16S,17R,28R)-9-[(2-adamantylamino)methyl]-20-chloro-5,8,10,17,24-pentahydroxy-13-methoxycarbonyl-28-[(2-methylpropan-2-yl)oxycarbonylamino]-15,29,31-trioxo-22-oxa-14,30,32-triazahexacyclo[14.14.2.218,21.12,6.123,27.07,12]hexatriaconta-2(36),3,5,7,9,11,18,20,23,25,27(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

1314.3967 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1315.4040 311.9
[M+Na]+ 1337.3859 320.1
[M-H]- 1313.3894 310.0
[M+NH4]+ 1332.4305 313.9
[M+K]+ 1353.3599 304.7
[M+H-H2O]+ 1297.3940 298.3
[M+HCOO]- 1359.3949 314.0
[M+CH3COO]- 1373.4106 315.1
[M+Na-2H]- 1335.3714 321.2
[M]+ 1314.3962 330.7
[M]- 1314.3972 330.7
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.