CID 155802436

Micropeptin 88b

Structural Information

Molecular Formula
C53H74N8O16
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)CCC(=O)O)O)C(C)C)C)CC4=CC=CC=C4)[C@@H](C)CC)C)C(=O)O
InChI
InChI=1S/C53H74N8O16/c1-8-13-39(63)54-37(26-32-16-18-33(62)19-17-32)47(69)57-36(52(74)75)20-23-40(64)58-44-30(6)77-53(76)43(29(5)9-2)59-48(70)38(27-31-14-11-10-12-15-31)60(7)51(73)45(28(3)4)61-41(65)24-21-35(50(61)72)56-46(68)34(55-49(44)71)22-25-42(66)67/h10-12,14-19,28-30,34-38,41,43-45,62,65H,8-9,13,20-27H2,1-7H3,(H,54,63)(H,55,71)(H,56,68)(H,57,69)(H,58,64)(H,59,70)(H,66,67)(H,74,75)/t29-,30-,34-,35-,36-,37-,38-,41+,43-,44-,45-/m0/s1
InChIKey
YCVYNQFZZBCUTC-PIUARTGTSA-N
Compound name
(2S)-5-[[(2S,5S,8S,11S,12S,15S,18S,21R)-5-benzyl-8-[(2S)-butan-2-yl]-15-(2-carboxyethyl)-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

1078.5223 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1079.5296 324.6
[M+Na]+ 1101.5115 323.0
[M-H]- 1077.5150 320.0
[M+NH4]+ 1096.5561 322.0
[M+K]+ 1117.4855 303.0
[M+H-H2O]+ 1061.5196 295.2
[M+HCOO]- 1123.5205 321.7
[M+CH3COO]- 1137.5362 323.4
[M+Na-2H]- 1099.4970 342.0
[M]+ 1078.5218 340.6
[M]- 1078.5228 340.6
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.