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]+ 921.471636 302.6
[M+Na]+ 943.453578 303.8
[M-H]- 919.457084 293.5
[M+NH4]+ 938.498183 299.9
[M+K]+ 959.427518 284.2
[M+H-H2O]+ 903.461620 274.8
[M+HCOO]- 965.462561 300.1
[M+CH3COO]- 979.478211 302.5
[M+Na-2H]- 941.439026 315.9
[M]+ 920.46381142 315.7
[M]- 920.46490858 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.