CID 146683900

Micropeptin 1106

Structural Information

Molecular Formula
C54H79N11O14
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)O
InChI
InChI=1S/C54H79N11O14/c1-8-14-40(67)58-38(27-33-18-20-34(66)21-19-33)47(71)61-37(52(76)77)22-24-41(68)62-44-31(6)79-53(78)43(30(5)9-2)63-48(72)39(28-32-15-11-10-12-16-32)64(7)51(75)45(29(3)4)65-42(69)25-23-36(50(65)74)60-46(70)35(59-49(44)73)17-13-26-57-54(55)56/h10-12,15-16,18-21,29-31,35-39,42-45,66,69H,8-9,13-14,17,22-28H2,1-7H3,(H,58,67)(H,59,73)(H,60,70)(H,61,71)(H,62,68)(H,63,72)(H,76,77)(H4,55,56,57)/t30-,31-,35-,36-,37-,38-,39-,42+,43-,44-,45-/m0/s1
InChIKey
GQAJCNQASKILOK-SBJGWPQUSA-N
Compound name
(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-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1105.5808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1106.5881 334.4
[M+Na]+ 1128.5700 331.7
[M-H]- 1104.5735 329.2
[M+NH4]+ 1123.6146 331.6
[M+K]+ 1144.5440 315.6
[M+H-H2O]+ 1088.5781 304.1
[M+HCOO]- 1150.5790 330.8
[M+CH3COO]- 1164.5947 332.2
[M+Na-2H]- 1126.5555 357.3
[M]+ 1105.5803 352.5
[M]- 1105.5813 352.5
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.