CID 10724444

Micropeptin sf909

Structural Information

Molecular Formula
C45H63N7O13
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC(C)C)O)CCC(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)O)O)C
InChI
InChI=1S/C45H63N7O13/c1-7-24(4)37-45(64)65-25(5)38(50-41(60)34(55)22-27-10-14-29(54)15-11-27)42(61)47-30(16-18-35(46)56)39(58)48-31-17-19-36(57)52(43(31)62)33(20-23(2)3)44(63)51(6)32(40(59)49-37)21-26-8-12-28(53)13-9-26/h8-15,23-25,30-34,36-38,53-55,57H,7,16-22H2,1-6H3,(H2,46,56)(H,47,61)(H,48,58)(H,49,59)(H,50,60)/t24-,25+,30-,31-,32-,33-,34-,36+,37-,38-/m0/s1
InChIKey
GONSYIOELLNJMK-LWCLLLCHSA-N
Compound name
(2S)-N-[(2S,5S,8S,11R,12S,15S,18S,21R)-15-(3-amino-3-oxopropyl)-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2-hydroxy-3-(4-hydroxyphenyl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

8
Patents

909.44836 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 910.45564 297.6
[M+Na]+ 932.43758 299.1
[M-H]- 908.44108 289.6
[M+NH4]+ 927.48218 295.2
[M+K]+ 948.41152 278.8
[M+H-H2O]+ 892.44562 270.4
[M+HCOO]- 954.44656 295.6
[M+CH3COO]- 968.46221 298.1
[M+Na-2H]- 930.42303 310.7
[M]+ 909.44781 311.0
[M]- 909.44891 311.0
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