CID 16131160

105650-12-2

Structural Information

Molecular Formula
C77H79Cl3N8O30
SMILES
CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)C(C(=O)N3)NC(=O)C6C7=CC(=C(C(=C7)OC8=C(C=C(C=C8)C(C(C(=O)NC(C(=O)N6)C9=CC(=C(C=C9)O)Cl)NC(=O)C(C1=CC=C(C=C1)O)NC)OC1C(C(C(C(O1)CO)O)O)O)Cl)OC1C(C(C(C(O1)CO)O)O)O)OC1=C(C=C2C=C1)Cl)O)C(=O)O)N)O
InChI
InChI=1S/C77H79Cl3N8O30/c1-26-59(96)40(81)23-50(111-26)116-66-30-7-13-44(38(79)17-30)112-46-19-32-20-47(68(46)118-77-65(102)63(100)61(98)49(25-90)115-77)113-45-14-8-31(18-39(45)80)67(117-76-64(101)62(99)60(97)48(24-89)114-76)58(87-69(103)52(82-2)27-3-9-33(91)10-4-27)73(107)84-54(29-6-12-42(94)37(78)16-29)70(104)85-55(32)72(106)83-53-28-5-11-41(93)35(15-28)51-36(21-34(92)22-43(51)95)56(75(109)110)86-74(108)57(66)88-71(53)105/h3-22,26,40,48-50,52-67,76-77,82,89-102H,23-25,81H2,1-2H3,(H,83,106)(H,84,107)(H,85,104)(H,86,108)(H,87,103)(H,88,105)(H,109,110)
InChIKey
ZRPIIHCQSYHVEJ-UHFFFAOYSA-N
Compound name
2-(4-amino-5-hydroxy-6-methyloxan-2-yl)oxy-5,15-dichloro-22-(3-chloro-4-hydroxyphenyl)-32,35,37-trihydroxy-19-[[2-(4-hydroxyphenyl)-2-(methylamino)acetyl]amino]-20,23,26,42,44-pentaoxo-18,48-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-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-3,5,8(48),9,11,14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

1700.3967 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1701.4040 333.2
[M+Na]+ 1723.3859 343.4
[M+NH4]+ 1718.4305 339.1
[M+K]+ 1739.3599 345.3
[M-H]- 1699.3894 339.1
[M+Na-2H]- 1721.3714 345.6
[M]+ 1700.3962 339.0
[M]- 1700.3972 339.0
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.