CID 5276361

Chembl413857

Structural Information

Molecular Formula
C63H75ClN10O16
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)Cl)O)NC
InChI
InChI=1S/C63H75ClN10O16/c1-30(2)22-40(67-3)57(82)73-53-55(80)33-15-19-44(39(64)24-33)90-46-26-34-25-45(56(46)81)89-36-16-12-31(13-17-36)54(79)52-63(88)72-51(59(84)68-21-11-9-7-5-4-6-8-10-20-65)38-27-35(75)28-43(77)48(38)37-23-32(14-18-42(37)76)49(60(85)74-52)71-61(86)50(34)70-58(83)41(29-47(66)78)69-62(53)87/h12-19,23-28,30,40-41,49-55,67,75-77,79-81H,4-11,20-22,29,65H2,1-3H3,(H2,66,78)(H,68,84)(H,69,87)(H,70,83)(H,71,86)(H,72,88)(H,73,82)(H,74,85)/t40-,41+,49-,50-,51+,52+,53-,54-,55-/m1/s1
InChIKey
VOFPBJDQSHQQJR-IXHNYTLZSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(10-aminodecyl)-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

1
References

0
Patents

1262.5051 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1263.5124 302.1
[M+Na]+ 1285.4943 312.1
[M-H]- 1261.4978 298.7
[M+NH4]+ 1280.5389 303.7
[M+K]+ 1301.4683 294.0
[M+H-H2O]+ 1245.5024 288.2
[M+HCOO]- 1307.5033 303.9
[M+CH3COO]- 1321.5190 305.0
[M+Na-2H]- 1283.4798 308.9
[M]+ 1262.5046 316.1
[M]- 1262.5056 316.1
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.