CID 16134010

Amino-dichloro-heptahydroxy-[[methyl-[(4-phenylphenyl)methyl]amino]methyl]-hexaoxo-[?]carboxylic acid

Structural Information

Molecular Formula
C73H60Cl2N8O18
SMILES
CN(CC1=CC=C(C=C1)C2=CC=CC=C2)CC3=C(C=C4[C@H](NC(=O)[C@@H]5[C@@H](C6=CC(=C(C=C6)OC7=CC8=CC(=C7O)OC9=C(C=C(C[C@@H]1C(=O)N[C@@H](C2=CC(=CC(=C2)OC2=C(C=CC(=C2)[C@H](C(=O)N1)N)O)O)C(=O)N[C@H]8C(=O)N[C@H](C1=CC(=C(C=C1)O)C4=C3O)C(=O)N5)C=C9)Cl)Cl)O)C(=O)O)O
InChI
InChI=1S/C73H60Cl2N8O18/c1-83(30-32-7-10-35(11-8-32)34-5-3-2-4-6-34)31-45-51(87)29-44-57(65(45)89)43-23-37(13-15-49(43)85)59-69(93)82-63(72(96)81-62(44)73(97)98)64(88)38-14-18-53(47(75)24-38)101-56-27-40-26-55(66(56)90)100-52-17-9-33(19-46(52)74)20-48-67(91)78-60(70(94)80-61(40)71(95)79-59)39-21-41(84)28-42(22-39)99-54-25-36(12-16-50(54)86)58(76)68(92)77-48/h2-19,21-29,48,58-64,84-90H,20,30-31,76H2,1H3,(H,77,92)(H,78,91)(H,79,95)(H,80,94)(H,81,96)(H,82,93)(H,97,98)/t48-,58-,59-,60+,61-,62+,63+,64-/m1/s1
InChIKey
JHFFZAXBHVUJCD-HBRGKXDNSA-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-[[methyl-[(4-phenylphenyl)methyl]amino]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

0
References

0
Patents

1406.3402 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1407.3475 291.6
[M+Na]+ 1429.3294 306.3
[M-H]- 1405.3329 291.8
[M+NH4]+ 1424.3740 295.8
[M+K]+ 1445.3034 287.8
[M+H-H2O]+ 1389.3375 283.3
[M+HCOO]- 1451.3384 296.3
[M+CH3COO]- 1465.3541 297.3
[M+Na-2H]- 1427.3149 297.4
[M]+ 1406.3397 308.7
[M]- 1406.3407 308.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.