CID 146683899

Micropeptin 1120

Structural Information

Molecular Formula
C55H81N11O14
SMILES
CCCC(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)N[C@H]2[C@@H](OC(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](N3[C@@H](CC[C@@H](C3=O)NC(=O)[C@@H](NC2=O)CCCN=C(N)N)O)C(C)C)C)CC4=CC=CC=C4)[C@@H](C)CC)C)C(=O)OC
InChI
InChI=1S/C55H81N11O14/c1-9-15-41(68)59-39(28-34-19-21-35(67)22-20-34)48(72)62-38(53(77)79-8)23-25-42(69)63-45-32(6)80-54(78)44(31(5)10-2)64-49(73)40(29-33-16-12-11-13-17-33)65(7)52(76)46(30(3)4)66-43(70)26-24-37(51(66)75)61-47(71)36(60-50(45)74)18-14-27-58-55(56)57/h11-13,16-17,19-22,30-32,36-40,43-46,67,70H,9-10,14-15,18,23-29H2,1-8H3,(H,59,68)(H,60,74)(H,61,71)(H,62,72)(H,63,69)(H,64,73)(H4,56,57,58)/t31-,32-,36-,37-,38-,39-,40-,43+,44-,45-,46-/m0/s1
InChIKey
LTYYAEDKIVYNKM-IGCJTOBOSA-N
Compound name
methyl (2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-2-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-2-[[(2S)-2-(butanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1119.5964 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1120.6037 338.5
[M+Na]+ 1142.5856 336.1
[M-H]- 1118.5891 333.5
[M+NH4]+ 1137.6302 335.8
[M+K]+ 1158.5596 319.1
[M+H-H2O]+ 1102.5937 308.2
[M+HCOO]- 1164.5946 335.0
[M+CH3COO]- 1178.6103 336.2
[M+Na-2H]- 1140.5711 361.3
[M]+ 1119.5959 357.2
[M]- 1119.5969 357.2
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.