CID 73054068

Micropeptin lh920

Structural Information

Molecular Formula
C46H64N8O12
SMILES
CCCCCC(=O)NCC(=O)N[C@H]1[C@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N2[C@@H](CC[C@@H](C2=O)NC(=O)[C@@H](NC1=O)CCC(=O)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C46H64N8O12/c1-6-7-9-14-36(57)48-25-37(58)51-40-27(4)66-46(65)39(26(2)3)52-42(61)33(23-29-15-17-30(55)18-16-29)53(5)45(64)34(24-28-12-10-8-11-13-28)54-38(59)22-20-32(44(54)63)50-41(60)31(49-43(40)62)19-21-35(47)56/h8,10-13,15-18,26-27,31-34,38-40,55,59H,6-7,9,14,19-25H2,1-5H3,(H2,47,56)(H,48,57)(H,49,62)(H,50,60)(H,51,58)(H,52,61)/t27-,31+,32+,33+,34+,38-,39+,40+/m1/s1
InChIKey
FYGDKMFIZJPROV-XLZNFROESA-N
Compound name
N-[2-[[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-2-benzyl-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

920.46436 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 921.47164 302.6
[M+Na]+ 943.45358 303.8
[M-H]- 919.45708 293.5
[M+NH4]+ 938.49818 299.9
[M+K]+ 959.42752 284.2
[M+H-H2O]+ 903.46162 274.8
[M+HCOO]- 965.46256 300.1
[M+CH3COO]- 979.47821 302.5
[M+Na-2H]- 941.43903 315.9
[M]+ 920.46381 315.7
[M]- 920.46491 315.7
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.