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 303.0
[M+Na]+ 1062.6362 307.2
[M-H]- 1038.6397 292.3
[M+NH4]+ 1057.6808 299.8
[M+K]+ 1078.6102 285.1
[M+H-H2O]+ 1022.6443 269.2
[M+HCOO]- 1084.6452 300.0
[M+CH3COO]- 1098.6609 302.1
[M+Na-2H]- 1060.6217 297.3
[M]+ 1039.6465 314.2
[M]- 1039.6475 314.2
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.