CID 44475943

Chembl504492

Structural Information

Molecular Formula
C66H72N14O18S5
SMILES
C[C@H]1[C@H]([C@@](C[C@@H](O1)O[C@H]2[C@@H]3[C@H]4C5=NC(=CS5)C(=O)N[C@@H](COC(=O)C6=C(CO3)C7=C(COC2=O)C=CC=C7N6O)C8=NC(=CS8)C9=NC(=C(C=C9C1=NC(=CS1)C(=O)N[C@H](C(=O)N/C(=C(\C)/OC)/C1=NC(=CS1)C(=O)N4)[C@@H](C)O)OC)C1=NC(=CS1)C(=O)NCCCN1CCOCC1)(C)O)N(C)C
InChI
InChI=1S/C66H72N14O18S5/c1-29(81)45-58(86)76-46(30(2)91-7)61-72-40(28-101-61)57(85)77-49-51-52(98-43-20-66(4,89)53(78(5)6)31(3)97-43)65(88)95-21-32-11-9-12-41-44(32)34(22-94-51)50(80(41)90)64(87)96-23-35(68-55(83)38-27-103-63(49)73-38)60-69-36(24-100-60)47-33(59-70-39(26-99-59)56(84)75-45)19-42(92-8)48(74-47)62-71-37(25-102-62)54(82)67-13-10-14-79-15-17-93-18-16-79/h9,11-12,19,24-29,31,35,43,45,49,51-53,81,89-90H,10,13-18,20-23H2,1-8H3,(H,67,82)(H,68,83)(H,75,84)(H,76,86)(H,77,85)/b46-30+/t29-,31+,35+,43+,45+,49+,51+,52+,53-,66+/m1/s1
InChIKey
ATHBTCOFQCXOFU-DDKZQSMASA-N
Compound name
2-[(1S,18S,21E,28S,29S,30S)-30-[(2S,4S,5R,6S)-5-(dimethylamino)-4-hydroxy-4,6-dimethyloxan-2-yl]oxy-52-hydroxy-18-[(1R)-1-hydroxyethyl]-9-methoxy-21-(1-methoxyethylidene)-16,19,26,31,42,46-hexaoxo-32,43,54-trioxa-3,13,23,49-tetrathia-7,17,20,27,45,51,52,55,56,57-decazadecacyclo[26.16.6.229,40.12,5.112,15.122,25.138,41.147,50.06,11.034,39]heptapentaconta-2(57),4,6,8,10,12(56),14,22(55),24,34(39),35,37,40,47,50-pentadecaen-8-yl]-N-(3-morpholin-4-ylpropyl)-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

1508.3752 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1509.3825 220.7
[M+Na]+ 1531.3644 235.5
[M-H]- 1507.3679 219.7
[M+NH4]+ 1526.4090 226.2
[M+K]+ 1547.3384 224.3
[M+H-H2O]+ 1491.3725 213.3
[M+HCOO]- 1553.3734 227.6
[M+CH3COO]- 1567.3891 230.3
[M+Na-2H]- 1529.3499 224.7
[M]+ 1508.3747 252.6
[M]- 1508.3757 252.6
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.