CID 10748669

Prenylagaramide a

Structural Information

Molecular Formula
C54H68N10O14
SMILES
C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N1)CC3=CC=C(C=C3)OCC=C(C)C)CC(=O)N)CC4=CC=CC=C4)CC5=CC=CC=C5)CCC(=O)O)O
InChI
InChI=1S/C54H68N10O14/c1-31(2)22-24-78-36-18-16-35(17-19-36)27-38-48(71)56-30-45(68)63-47(32(3)65)53(76)57-29-44(67)58-37(20-21-46(69)70)49(72)59-39(25-33-11-6-4-7-12-33)50(73)60-40(26-34-13-8-5-9-14-34)51(74)62-41(28-43(55)66)54(77)64-23-10-15-42(64)52(75)61-38/h4-9,11-14,16-19,22,32,37-42,47,65H,10,15,20-21,23-30H2,1-3H3,(H2,55,66)(H,56,71)(H,57,76)(H,58,67)(H,59,72)(H,60,73)(H,61,75)(H,62,74)(H,63,68)(H,69,70)/t32-,37+,38+,39+,40+,41+,42+,47+/m1/s1
InChIKey
LXDPLRBOMKUKGF-DEOTVAGQSA-N
Compound name
3-[(3S,6S,9S,12S,18S,24S,27S)-3-(2-amino-2-oxoethyl)-6,9-dibenzyl-18-[(1R)-1-hydroxyethyl]-24-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,11,14,17,20,23,26-nonaoxo-1,4,7,10,13,16,19,22,25-nonazabicyclo[25.3.0]triacontan-12-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1080.4917 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1081.4990 288.1
[M+Na]+ 1103.4809 290.4
[M-H]- 1079.4844 276.5
[M+NH4]+ 1098.5255 284.0
[M+K]+ 1119.4549 268.6
[M+H-H2O]+ 1063.4890 253.2
[M+HCOO]- 1125.4899 284.5
[M+CH3COO]- 1139.5056 286.9
[M+Na-2H]- 1101.4664 286.5
[M]+ 1080.4912 296.5
[M]- 1080.4922 296.5
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