CID 5276372

Chembl384059

Structural Information

Molecular Formula
C57H58N8O15
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=CC=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)O)C(=O)N4)O
InChI
InChI=1S/C57H58N8O15/c58-41(69)19-36-51(73)62-45-30-15-39(79-32-6-1-27(2-7-32)48(70)43(59)52(74)61-36)50(72)40(16-30)80-33-8-3-28(4-9-33)49(71)47-56(78)64-46(53(75)60-23-57-20-24-11-25(21-57)13-26(12-24)22-57)35-17-31(66)18-38(68)42(35)34-14-29(5-10-37(34)67)44(54(76)65-47)63-55(45)77/h1-10,14-18,24-26,36,43-49,66-68,70-72H,11-13,19-23,59H2,(H2,58,69)(H,60,75)(H,61,74)(H,62,73)(H,63,77)(H,64,78)(H,65,76)/t24?,25?,26?,36-,43+,44+,45+,46-,47-,48+,49+,57?/m0/s1
InChIKey
BFIVVLHVSNXWGK-SXHHXPGVSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-19-amino-22-(2-amino-2-oxoethyl)-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),8,10,12(48),14(47),15,17(46),29(45),30,32,34(39),35,37-pentadecaene-40-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1094.4022 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1095.4095 308.7
[M+Na]+ 1117.3914 320.4
[M-H]- 1093.3949 307.0
[M+NH4]+ 1112.4360 311.6
[M+K]+ 1133.3654 306.7
[M+H-H2O]+ 1077.3995 302.9
[M+HCOO]- 1139.4004 311.7
[M+CH3COO]- 1153.4161 312.4
[M+Na-2H]- 1115.3769 310.5
[M]+ 1094.4017 319.9
[M]- 1094.4027 319.9
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.