CID 5276359

Chembl383905

Structural Information

Molecular Formula
C64H70ClN9O16
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)NCC91CC2CC(C9)CC(C2)C1)O)Cl)O)NC
InChI
InChI=1S/C64H70ClN9O16/c1-27(2)12-40(67-3)57(82)73-53-55(80)33-7-11-44(39(65)17-33)90-46-19-34-18-45(56(46)81)89-36-8-4-31(5-9-36)54(79)52-63(88)72-51(59(84)68-26-64-23-28-13-29(24-64)15-30(14-28)25-64)38-20-35(75)21-43(77)48(38)37-16-32(6-10-42(37)76)49(60(85)74-52)71-61(86)50(34)70-58(83)41(22-47(66)78)69-62(53)87/h4-11,16-21,27-30,40-41,49-55,67,75-77,79-81H,12-15,22-26H2,1-3H3,(H2,66,78)(H,68,84)(H,69,87)(H,70,83)(H,71,86)(H,72,88)(H,73,82)(H,74,85)/t28?,29?,30?,40-,41+,49-,50-,51+,52+,53-,54-,55-,64?/m1/s1
InChIKey
OCNCOFVKDQFANE-TZTOBIOISA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-22-(2-amino-2-oxoethyl)-15-chloro-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),9,11,14,16,29(45),30,32,34(39),35,37,46-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1255.4629 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1256.4702 310.9
[M+Na]+ 1278.4521 322.3
[M-H]- 1254.4556 310.0
[M+NH4]+ 1273.4967 313.9
[M+K]+ 1294.4261 308.5
[M+H-H2O]+ 1238.4602 304.8
[M+HCOO]- 1300.4611 313.9
[M+CH3COO]- 1314.4768 314.5
[M+Na-2H]- 1276.4376 315.1
[M]+ 1255.4624 322.9
[M]- 1255.4634 322.9
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.