CID 131752420

Cyclolinopeptide a

Structural Information

Molecular Formula
C57H85N9O9
SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N3CCCC3C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)C(C)C)CC(C)C)CC4=CC=CC=C4)CC5=CC=CC=C5)CC(C)C)CC(C)C
InChI
InChI=1S/C57H85N9O9/c1-11-37(10)48-55(73)61-40(28-33(2)3)49(67)62-44(30-35(6)7)56(74)66-27-19-25-46(66)57(75)65-26-18-24-45(65)53(71)60-43(32-39-22-16-13-17-23-39)51(69)59-42(31-38-20-14-12-15-21-38)50(68)58-41(29-34(4)5)52(70)63-47(36(8)9)54(72)64-48/h12-17,20-23,33-37,40-48H,11,18-19,24-32H2,1-10H3,(H,58,68)(H,59,69)(H,60,71)(H,61,73)(H,62,67)(H,63,70)(H,64,72)/t37-,40+,41-,42+,43-,44-,45?,46?,47-,48-/m0/s1
InChIKey
DTEHCBOGAUCOJT-NWGSHBOFSA-N
Compound name
(9S,12R,15S,18S,21S,24R,27S)-24,27-dibenzyl-15-[(2S)-butan-2-yl]-9,12,21-tris(2-methylpropyl)-18-propan-2-yl-1,7,10,13,16,19,22,25,28-nonazatricyclo[28.3.0.03,7]tritriacontane-2,8,11,14,17,20,23,26,29-nonone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

48
References

0
Patents

1039.647 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.6543 328.3
[M+Na]+ 1062.6362 333.8
[M+NH4]+ 1057.6808 331.7
[M+K]+ 1078.6102 331.8
[M-H]- 1038.6397 327.3
[M+Na-2H]- 1060.6217 335.6
[M]+ 1039.6465 331.0
[M]- 1039.6475 331.0
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.