CID 5276367

Chembl384722

Structural Information

Molecular Formula
C57H56Cl2N8O15
SMILES
C1C2CC3CC1CC(C2)(C3)CNC(=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=CC1=CC(=C9O)OC2=C(C=C(C=C2)[C@H]([C@H](C(=O)N[C@H](C(=O)N[C@H]1C(=O)N7)CC(=O)N)N)O)Cl)Cl)O)C(=O)N4)O
InChI
InChI=1S/C57H56Cl2N8O15/c58-32-11-26-2-5-37(32)81-39-13-28-14-40(50(39)74)82-38-6-3-27(12-33(38)59)49(73)47-56(80)66-46(53(77)62-21-57-18-22-7-23(19-57)9-24(8-22)20-57)31-15-29(68)16-36(70)42(31)30-10-25(1-4-35(30)69)44(54(78)67-47)65-55(79)45(28)64-51(75)34(17-41(60)71)63-52(76)43(61)48(26)72/h1-6,10-16,22-24,34,43-49,68-70,72-74H,7-9,17-21,61H2,(H2,60,71)(H,62,77)(H,63,76)(H,64,75)(H,65,79)(H,66,80)(H,67,78)/t22?,23?,24?,34-,43+,44+,45+,46-,47-,48+,49+,57?/m0/s1
InChIKey
OKPOSOVYJCVICD-PTOPOGSISA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-19-amino-22-(2-amino-2-oxoethyl)-5,15-dichloro-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-3,5,8,10,12(48),14,16,29(45),30,32,34(39),35,37,46,49-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

1162.3242 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1163.3315 301.5
[M+Na]+ 1185.3134 313.4
[M-H]- 1161.3169 300.2
[M+NH4]+ 1180.3580 304.6
[M+K]+ 1201.2874 299.7
[M+H-H2O]+ 1145.3215 296.5
[M+HCOO]- 1207.3224 304.9
[M+CH3COO]- 1221.3381 305.7
[M+Na-2H]- 1183.2989 304.7
[M]+ 1162.3237 312.8
[M]- 1162.3247 312.8
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.