CID 5276369

Chembl384839

Structural Information

Molecular Formula
C57H57ClN8O15
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=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/C57H57ClN8O15/c58-34-13-28-4-8-38(34)81-40-15-29-14-39(50(40)73)80-31-5-1-26(2-6-31)49(72)47-56(79)65-46(53(76)61-22-57-19-23-9-24(20-57)11-25(10-23)21-57)33-16-30(67)17-37(69)42(33)32-12-27(3-7-36(32)68)44(54(77)66-47)64-55(78)45(29)63-51(74)35(18-41(59)70)62-52(75)43(60)48(28)71/h1-8,12-17,23-25,35,43-49,67-69,71-73H,9-11,18-22,60H2,(H2,59,70)(H,61,76)(H,62,75)(H,63,74)(H,64,78)(H,65,79)(H,66,77)/t23?,24?,25?,35-,43+,44+,45+,46-,47-,48+,49+,57?/m0/s1
InChIKey
AVUPWLONNOCYET-MPINKMQPSA-N
Compound name
(1S,2R,18R,19R,22S,25R,28R,40S)-N-(1-adamantylmethyl)-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

2
References

0
Patents

1128.3632 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1129.3705 305.0
[M+Na]+ 1151.3524 316.9
[M-H]- 1127.3559 303.5
[M+NH4]+ 1146.3970 308.0
[M+K]+ 1167.3264 303.1
[M+H-H2O]+ 1111.3605 299.6
[M+HCOO]- 1173.3614 308.3
[M+CH3COO]- 1187.3771 309.0
[M+Na-2H]- 1149.3379 307.6
[M]+ 1128.3627 316.3
[M]- 1128.3637 316.3
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.