CID 5276365

Chembl439543

Structural Information

Molecular Formula
C63H76N10O16
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)NCCCCCCCCCCN)O)O)NC
InChI
InChI=1S/C63H76N10O16/c1-31(2)24-41(66-3)57(81)72-52-54(78)32-12-17-37(18-13-32)88-45-26-35-27-46(56(45)80)89-38-19-14-33(15-20-38)55(79)53-63(87)71-51(59(83)67-23-11-9-7-5-4-6-8-10-22-64)40-28-36(74)29-44(76)48(40)39-25-34(16-21-43(39)75)49(60(84)73-53)70-61(85)50(35)69-58(82)42(30-47(65)77)68-62(52)86/h12-21,25-29,31,41-42,49-55,66,74-76,78-80H,4-11,22-24,30,64H2,1-3H3,(H2,65,77)(H,67,83)(H,68,86)(H,69,82)(H,70,85)(H,71,87)(H,72,81)(H,73,84)/t41-,42+,49-,50-,51+,52-,53+,54-,55-/m1/s1
InChIKey
IZIDRPQSGAMIKD-RZCNHCINSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(10-aminodecyl)-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

1228.5441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1229.5514 307.8
[M+Na]+ 1251.5333 317.5
[M-H]- 1227.5368 304.1
[M+NH4]+ 1246.5779 309.1
[M+K]+ 1267.5073 299.5
[M+H-H2O]+ 1211.5414 293.3
[M+HCOO]- 1273.5423 309.2
[M+CH3COO]- 1287.5580 310.2
[M+Na-2H]- 1249.5188 313.6
[M]+ 1228.5436 321.7
[M]- 1228.5446 321.7
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.