CID 85263267

Cyclolinopeptide e

Structural Information

Molecular Formula
C51H76N8O9S
SMILES
CCC(C)C1C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=O)NC(C(=O)N1)CC3=CC=CC=C3)CC(C)C)CC4=CC=CC=C4)C(C)C)CC(C)C)CCS(=O)C
InChI
InChI=1S/C51H76N8O9S/c1-10-33(8)43-50(66)52-36(23-25-69(9)68)44(60)53-38(27-31(4)5)46(62)57-42(32(6)7)49(65)56-40(29-35-20-15-12-16-21-35)51(67)59-24-17-22-41(59)48(64)55-37(26-30(2)3)45(61)54-39(47(63)58-43)28-34-18-13-11-14-19-34/h11-16,18-21,30-33,36-43H,10,17,22-29H2,1-9H3,(H,52,66)(H,53,60)(H,54,61)(H,55,64)(H,56,65)(H,57,62)(H,58,63)
InChIKey
IWEUOAFIXUXUNB-UHFFFAOYSA-N
Compound name
3,18-dibenzyl-15-butan-2-yl-9,21-bis(2-methylpropyl)-12-(2-methylsulfinylethyl)-6-propan-2-yl-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
1
Annotation Hits

2
References

12
Patents

976.5456 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 977.55288 314.5
[M+Na]+ 999.53482 320.3
[M+NH4]+ 994.57942 317.9
[M+K]+ 1015.5088 317.6
[M-H]- 975.53832 312.7
[M+Na-2H]- 997.52027 327.5
[M]+ 976.54505 316.9
[M]- 976.54615 316.9
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