CID 155802295

Micropeptin 88c

Structural Information

Molecular Formula
C57H76N8O15
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)CC4=CC=C(C=C4)O)O)C(C)C)C)CC5=CC=CC=C5)[C@@H](C)CC)C)C(=O)O
InChI
InChI=1S/C57H76N8O15/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/h10-12,14-23,31-33,39-43,46-49,66-67,70H,8-9,13,24-30H2,1-7H3,(H,58,68)(H,59,72)(H,60,71)(H,61,74)(H,62,69)(H,63,73)(H,77,78)/t32-,33-,39-,40-,41-,42-,43-,46+,47-,48-,49-/m0/s1
InChIKey
QVFJAFKXTMGGJM-HXWNZHHOSA-N
Compound name
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-21-hydroxy-15-[(4-hydroxyphenyl)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

1112.543 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1113.5503 328.4
[M+Na]+ 1135.5322 329.4
[M-H]- 1111.5357 324.4
[M+NH4]+ 1130.5768 326.9
[M+K]+ 1151.5062 308.4
[M+H-H2O]+ 1095.5403 298.5
[M+HCOO]- 1157.5412 326.4
[M+CH3COO]- 1171.5569 328.0
[M+Na-2H]- 1133.5177 346.3
[M]+ 1112.5425 349.0
[M]- 1112.5435 349.0
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.