CID 156582187

Prenylagaramide c

Structural Information

Molecular Formula
C52H80N10O11
SMILES
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N3CCC[C@H]3C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N1)CC(C)C)CC4=CC=C(C=C4)OCC=C(C)C)C)CCC(=O)N)CC(C)C
InChI
InChI=1S/C52H80N10O11/c1-10-32(8)44-52(72)62-23-12-14-41(62)50(70)59-39(26-31(6)7)51(71)61-22-11-13-40(61)49(69)56-36(19-20-42(53)63)47(67)55-33(9)45(65)57-38(27-34-15-17-35(18-16-34)73-24-21-29(2)3)48(68)58-37(25-30(4)5)46(66)54-28-43(64)60-44/h15-18,21,30-33,36-41,44H,10-14,19-20,22-28H2,1-9H3,(H2,53,63)(H,54,66)(H,55,67)(H,56,69)(H,57,65)(H,58,68)(H,59,70)(H,60,64)/t32-,33-,36-,37-,38-,39-,40-,41-,44-/m0/s1
InChIKey
SIPYAYHFDUJHRA-FBUBZPHJSA-N
Compound name
3-[(3S,6S,12S,18S,21S,24S,27S,30S)-12-[(2S)-butan-2-yl]-24-methyl-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-3,18-bis(2-methylpropyl)-2,5,11,14,17,20,23,26,29-nonaoxo-1,4,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.06,10]tritriacontan-27-yl]propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1020.6008 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1021.6081 303.6
[M+Na]+ 1043.5900 304.7
[M-H]- 1019.5935 291.2
[M+NH4]+ 1038.6346 298.9
[M+K]+ 1059.5640 285.2
[M+H-H2O]+ 1003.5981 270.3
[M+HCOO]- 1065.5990 299.0
[M+CH3COO]- 1079.6147 301.2
[M+Na-2H]- 1041.5755 297.8
[M]+ 1020.6003 308.6
[M]- 1020.6013 308.6
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.