CID 155802197

Micropeptin 88d

Structural Information

Molecular Formula
C57H80N8O15
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)CC4CCC(C=C4)O)O)C(C)C)C)CC5=CC=CC=C5)[C@@H](C)CC)C)C(=O)O
InChI
InChI=1S/C57H80N8O15/c1-8-13-44(68)58-41(28-35-16-20-37(66)21-17-35)50(71)60-40(56(77)78)24-26-45(69)62-48-33(6)80-57(79)47(32(5)9-2)63-52(73)43(30-34-14-11-10-12-15-34)64(7)55(76)49(31(3)4)65-46(70)27-25-39(54(65)75)59-51(72)42(61-53(48)74)29-36-18-22-38(67)23-19-36/h10-12,14-18,20-22,31-33,36,38-43,46-49,66-67,70H,8-9,13,19,23-30H2,1-7H3,(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,69)(H,63,73)(H,77,78)/t32-,33-,36?,38?,39-,40-,41-,42-,43-,46+,47-,48-,49-/m0/s1
InChIKey
MPVPJTGCOMUXEY-HRJRIKTRSA-N
Compound name
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxycyclohex-2-en-1-yl)methyl]-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

1116.5743 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1117.5816 330.3
[M+Na]+ 1139.5635 330.1
[M-H]- 1115.5670 325.3
[M+NH4]+ 1134.6081 328.1
[M+K]+ 1155.5375 310.0
[M+H-H2O]+ 1099.5716 300.3
[M+HCOO]- 1161.5725 327.6
[M+CH3COO]- 1175.5882 329.2
[M+Na-2H]- 1137.5490 348.3
[M]+ 1116.5738 347.8
[M]- 1116.5748 347.8
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.