CID 16133991

562105-41-3

Structural Information

Molecular Formula
C70H65Cl2N9O17
SMILES
CNC(=O)[C@@H]1C2=CC(=C(C(=C2C3=C(C=CC(=C3)[C@@H]4C(=O)N[C@@H]([C@@H](C5=CC(=C(C=C5)OC6=CC7=CC(=C6O)OC8=C(C=C(C[C@@H]9C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N9)N)O)O)C(=O)N[C@H]7C(=O)N4)C=C8)Cl)Cl)O)C(=O)N1)O)O)CNC1C2CC3CC(C2)CC1C3)O
InChI
InChI=1S/C70H65Cl2N9O17/c1-74-66(91)59-40-25-47(85)41(26-75-55-33-11-28-10-29(13-33)14-34(55)12-28)62(87)53(40)39-19-31(4-6-45(39)83)56-67(92)81-60(70(95)80-59)61(86)32-5-9-49(43(72)20-32)98-52-23-36-22-51(63(52)88)97-48-8-2-27(15-42(48)71)16-44-64(89)77-57(68(93)79-58(36)69(94)78-56)35-17-37(82)24-38(18-35)96-50-21-30(3-7-46(50)84)54(73)65(90)76-44/h2-9,15,17-25,28-29,33-34,44,54-61,75,82-88H,10-14,16,26,73H2,1H3,(H,74,91)(H,76,90)(H,77,89)(H,78,94)(H,79,93)(H,80,95)(H,81,92)/t28?,29?,33?,34?,44-,54-,55?,56-,57+,58-,59+,60+,61-/m1/s1
InChIKey
KDRVYCZIKGQBME-QFHDULAJSA-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-N-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-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1373.3876 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1374.3949 306.6
[M+Na]+ 1396.3768 320.5
[M-H]- 1372.3803 307.4
[M+NH4]+ 1391.4214 310.9
[M+K]+ 1412.3508 307.3
[M+H-H2O]+ 1356.3849 304.4
[M+HCOO]- 1418.3858 311.0
[M+CH3COO]- 1432.4015 311.5
[M+Na-2H]- 1394.3623 310.9
[M]+ 1373.3871 318.3
[M]- 1373.3881 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.