CID 6320662

Chembl412185

Structural Information

Molecular Formula
C63H69N9O16
SMILES
CC(C)C[C@H](C(=O)N[C@@H]1[C@@H](C2=CC=C(C=C2)OC3=CC4=CC(=C3O)OC5=CC=C(C=C5)[C@H]([C@H]6C(=O)N[C@@H](C7=C(C(=CC(=C7)O)O)C8=C(C=CC(=C8)[C@H](C(=O)N6)NC(=O)[C@@H]4NC(=O)[C@@H](NC1=O)CC(=O)N)O)C(=O)NC9C1CC2CC(C1)CC9C2)O)O)NC
InChI
InChI=1S/C63H69N9O16/c1-26(2)14-40(65-3)57(80)71-52-54(77)29-4-9-36(10-5-29)87-44-21-34-22-45(56(44)79)88-37-11-6-30(7-12-37)55(78)53-63(86)70-51(61(84)67-48-32-16-27-15-28(18-32)19-33(48)17-27)39-23-35(73)24-43(75)47(39)38-20-31(8-13-42(38)74)49(59(82)72-53)69-60(83)50(34)68-58(81)41(25-46(64)76)66-62(52)85/h4-13,20-24,26-28,32-33,40-41,48-55,65,73-75,77-79H,14-19,25H2,1-3H3,(H2,64,76)(H,66,85)(H,67,84)(H,68,81)(H,69,83)(H,70,86)(H,71,80)(H,72,82)/t27?,28?,32?,33?,40-,41+,48?,49-,50-,51+,52-,53+,54-,55-/m1/s1
InChIKey
KVLKGDAAMPFAML-FNKKTKCNSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-22-(2-amino-2-oxoethyl)-2,18,32,35,37,48-hexahydroxy-19-[[(2R)-4-methyl-2-(methylamino)pentanoyl]amino]-20,23,26,42,44-pentaoxo-7,13-dioxa-21,24,27,41,43-pentazaoctacyclo[26.14.2.23,6.214,17.18,12.129,33.010,25.034,39]pentaconta-3(50),4,6(49),8(48),9,11,14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1207.4862 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1208.4935 311.0
[M+Na]+ 1230.4754 322.3
[M-H]- 1206.4789 310.0
[M+NH4]+ 1225.5200 313.9
[M+K]+ 1246.4494 309.0
[M+H-H2O]+ 1190.4835 304.9
[M+HCOO]- 1252.4844 314.0
[M+CH3COO]- 1266.5001 314.6
[M+Na-2H]- 1228.4609 314.9
[M]+ 1207.4857 323.3
[M]- 1207.4867 323.3
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.