CID 6398540

Cyclolinopeptide h

Structural Information

Molecular Formula
C56H75N9O9S2
SMILES
CCC(C)[C@H]1C(=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)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)CC5=CC=CC=C5)CC6=CC=CC=C6)CCSC)CC(C)C)CCS(=O)C
InChI
InChI=1S/C56H75N9O9S2/c1-7-35(4)48-55(72)58-41(25-28-76(6)74)49(66)60-43(29-34(2)3)50(67)59-42(24-27-75-5)56(73)65-26-16-23-47(65)54(71)63-45(31-37-19-12-9-13-20-37)52(69)61-44(30-36-17-10-8-11-18-36)51(68)62-46(53(70)64-48)32-38-33-57-40-22-15-14-21-39(38)40/h8-15,17-22,33-35,41-48,57H,7,16,23-32H2,1-6H3,(H,58,72)(H,59,67)(H,60,66)(H,61,69)(H,62,68)(H,63,71)(H,64,70)/t35?,41-,42-,43-,44-,45-,46-,47-,48-,76?/m0/s1
InChIKey
RGLVOQUKDGQVGR-OHQPZZPYSA-N
Compound name
(3S,6S,9S,12S,15S,18S,21S,24S)-18,21-dibenzyl-12-butan-2-yl-15-(1H-indol-3-ylmethyl)-6-(2-methylpropyl)-3-(2-methylsulfanylethyl)-9-(2-methylsulfinylethyl)-1,4,7,10,13,16,19,22-octazabicyclo[22.3.0]heptacosane-2,5,8,11,14,17,20,23-octone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1081.513 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1082.5203 285.1
[M+Na]+ 1104.5022 295.6
[M-H]- 1080.5057 276.7
[M+NH4]+ 1099.5468 285.2
[M+K]+ 1120.4762 272.7
[M+H-H2O]+ 1064.5103 255.6
[M+HCOO]- 1126.5112 285.7
[M+CH3COO]- 1140.5269 288.0
[M+Na-2H]- 1102.4877 280.6
[M]+ 1081.5125 308.3
[M]- 1081.5135 308.3
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