CID 155802274

Micropeptin 88n

Structural Information

Molecular Formula
C54H78N8O14
SMILES
CCCC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(=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)CC3=CC=C(C=C3)O)O)C(C)C)C)CC4=CC=CC=C4)[C@H](C)CC)C)C(=O)O
InChI
InChI=1S/C54H78N8O14/c1-10-15-41(64)55-38(26-29(3)4)47(67)57-37(53(73)74)22-24-42(65)59-45-32(8)76-54(75)44(31(7)11-2)60-49(69)40(28-33-16-13-12-14-17-33)61(9)52(72)46(30(5)6)62-43(66)25-23-36(51(62)71)56-48(68)39(58-50(45)70)27-34-18-20-35(63)21-19-34/h12-14,16-21,29-32,36-40,43-46,63,66H,10-11,15,22-28H2,1-9H3,(H,55,64)(H,56,68)(H,57,67)(H,58,70)(H,59,65)(H,60,69)(H,73,74)/t31-,32+,36+,37+,38-,39+,40+,43-,44+,45+,46+/m1/s1
InChIKey
PUNPCZIPNYKTCV-TYHNBFPCSA-N
Compound name
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2R)-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-[[(2R)-2-(butanoylamino)-4-methylpentanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1062.5637 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1063.5710 327.4
[M+Na]+ 1085.5529 326.9
[M-H]- 1061.5564 322.8
[M+NH4]+ 1080.5975 325.3
[M+K]+ 1101.5269 305.9
[M+H-H2O]+ 1045.5610 297.9
[M+HCOO]- 1107.5619 324.9
[M+CH3COO]- 1121.5776 326.5
[M+Na-2H]- 1083.5384 345.2
[M]+ 1062.5632 346.6
[M]- 1062.5642 346.6
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.