CID 6320663

Chembl407618

Structural Information

Molecular Formula
C56H55ClN8O15
SMILES
C1C2CC3CC1CC(C2)C3NC(=O)[C@@H]4C5=C(C(=CC(=C5)O)O)C6=C(C=CC(=C6)[C@@H]7C(=O)N[C@@H]([C@@H](C8=CC=C(C=C8)OC9=C(C1=CC(=C9)[C@H](C(=O)N7)NC(=O)[C@@H](NC(=O)[C@@H]([C@@H](C2=CC(=C(O1)C=C2)Cl)O)N)CC(=O)N)O)O)C(=O)N4)O
InChI
InChI=1S/C56H55ClN8O15/c57-33-15-25-4-8-37(33)80-39-17-28-16-38(50(39)72)79-30-5-1-23(2-6-30)49(71)47-56(78)64-46(55(77)61-43-26-10-21-9-22(12-26)13-27(43)11-21)32-18-29(66)19-36(68)41(32)31-14-24(3-7-35(31)67)44(53(75)65-47)63-54(76)45(28)62-51(73)34(20-40(58)69)60-52(74)42(59)48(25)70/h1-8,14-19,21-22,26-27,34,42-49,66-68,70-72H,9-13,20,59H2,(H2,58,69)(H,60,74)(H,61,77)(H,62,73)(H,63,76)(H,64,78)(H,65,75)/t21?,22?,26?,27?,34-,42+,43?,44+,45+,46-,47-,48+,49+/m0/s1
InChIKey
LCCRLNFCSRTLPU-NPEPPTJCSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(2-adamantyl)-19-amino-22-(2-amino-2-oxoethyl)-15-chloro-2,18,32,35,37,48-hexahydroxy-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

1114.3475 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1115.3548 301.4
[M+Na]+ 1137.3367 313.4
[M-H]- 1113.3402 300.0
[M+NH4]+ 1132.3813 304.5
[M+K]+ 1153.3107 300.0
[M+H-H2O]+ 1097.3448 296.3
[M+HCOO]- 1159.3457 304.8
[M+CH3COO]- 1173.3614 305.7
[M+Na-2H]- 1135.3222 304.4
[M]+ 1114.3470 313.0
[M]- 1114.3480 313.0
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.