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]+ 1022.519276 318.2
[M+Na]+ 1044.501218 317.2
[M-H]- 1020.504724 311.5
[M+NH4]+ 1039.545823 315.4
[M+K]+ 1060.475158 299.0
[M+H-H2O]+ 1004.509260 289.1
[M+HCOO]- 1066.510201 315.2
[M+CH3COO]- 1080.525851 317.1
[M+Na-2H]- 1042.486666 335.8
[M]+ 1021.51145142 333.9
[M]- 1021.51254858 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.