CID 73054069

Micropeptin lh1021

Structural Information

Molecular Formula
C50H71N9O14
SMILES
CCCCCC(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=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/C50H71N9O14/c1-7-8-10-15-38(63)52-26-39(64)55-42(28(4)60)46(68)57-43-29(5)73-50(72)41(27(2)3)56-45(67)35(24-31-16-18-32(61)19-17-31)58(6)49(71)36(25-30-13-11-9-12-14-30)59-40(65)23-21-34(48(59)70)54-44(66)33(53-47(43)69)20-22-37(51)62/h9,11-14,16-19,27-29,33-36,40-43,60-61,65H,7-8,10,15,20-26H2,1-6H3,(H2,51,62)(H,52,63)(H,53,69)(H,54,66)(H,55,64)(H,56,67)(H,57,68)/t28-,29-,33+,34+,35+,36+,40-,41+,42+,43+/m1/s1
InChIKey
OXGRZUBFKHYZLM-BLEAEYKXSA-N
Compound name
N-[2-[[(2S,3R)-1-[[(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]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1021.512 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.5193 318.2
[M+Na]+ 1044.5012 317.2
[M-H]- 1020.5047 311.5
[M+NH4]+ 1039.5458 315.4
[M+K]+ 1060.4752 299.0
[M+H-H2O]+ 1004.5093 289.1
[M+HCOO]- 1066.5102 315.2
[M+CH3COO]- 1080.5259 317.1
[M+Na-2H]- 1042.4867 335.8
[M]+ 1021.5115 333.9
[M]- 1021.5125 333.9
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

No patent data available for this compound.