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

3
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

patents stripe