CID 139586409

Largamide d oxazolidine

Structural Information

Molecular Formula
C56H80BrN9O16
SMILES
C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@@H]3N(C2=O)[C@@H]([C@@H](O3)C)C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC4=CC(=C(C=C4)O)Br)C)CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O
InChI
InChI=1S/C56H80BrN9O16/c1-26(2)22-38-49(73)60-37-19-21-42-66(54(37)78)46(31(9)81-42)55(79)65(10)39(24-33-16-20-40(69)35(57)23-33)50(74)63-44(28(5)6)56(80)82-30(8)45(53(77)61-38)64-52(76)43(27(3)4)62-47(71)29(7)58-48(72)36(59-51(75)41(70)25-67)13-11-12-32-14-17-34(68)18-15-32/h14-18,20,23,26-31,36-39,41-46,67-70H,11-13,19,21-22,24-25H2,1-10H3,(H,58,72)(H,59,75)(H,60,73)(H,61,77)(H,62,71)(H,63,74)(H,64,76)/t29-,30+,31-,36-,37-,38-,39-,41+,42+,43-,44-,45-,46-/m0/s1
InChIKey
ACEYNJYKEXLTFZ-XQVAVGLYSA-N
Compound name
(2S)-N-[(2S)-1-[[(2S)-1-[[(1S,4S,7S,10R,11S,14S,17S,20R,22S)-4-[(3-bromo-4-hydroxyphenyl)methyl]-3,10,22-trimethyl-14-(2-methylpropyl)-2,5,8,12,15,24-hexaoxo-7-propan-2-yl-9,21-dioxa-3,6,13,16,23-pentazatricyclo[15.5.2.020,23]tetracosan-11-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]-2-[[(2R)-2,3-dihydroxypropanoyl]amino]-5-(4-hydroxyphenyl)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1213.4906 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1214.4979 338.9
[M+Na]+ 1236.4798 336.7
[M-H]- 1212.4833 336.8
[M+NH4]+ 1231.5244 337.3
[M+K]+ 1252.4538 323.8
[M+H-H2O]+ 1196.4879 314.1
[M+HCOO]- 1258.4888 336.5
[M+CH3COO]- 1272.5045 337.6
[M+Na-2H]- 1234.4653 357.0
[M]+ 1213.4901 356.7
[M]- 1213.4911 356.7
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.