CID 42638301

Micropeptin f

Structural Information

Molecular Formula
C52H75N7O14
SMILES
CCCCCCCC(=O)N[C@@H](CCC(=O)O)C(=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)CC(C)C)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C52H75N7O14/c1-8-9-10-11-12-13-41(62)53-36(23-25-43(64)65)46(66)57-45-31(6)73-52(72)44(30(4)5)56-48(68)39(28-33-16-20-35(61)21-17-33)58(7)51(71)40(26-29(2)3)59-42(63)24-22-37(50(59)70)54-47(67)38(55-49(45)69)27-32-14-18-34(60)19-15-32/h14-21,29-31,36-40,42,44-45,60-61,63H,8-13,22-28H2,1-7H3,(H,53,62)(H,54,67)(H,55,69)(H,56,68)(H,57,66)(H,64,65)/t31-,36+,37+,38+,39+,40+,42-,44+,45+/m1/s1
InChIKey
LDXXBAHTNLNWIZ-WXCLYRHNSA-N
Compound name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-2-(2-methylpropyl)-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-4-(octanoylamino)-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

1021.5372 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1022.5445 317.4
[M+Na]+ 1044.5264 318.3
[M-H]- 1020.5299 310.5
[M+NH4]+ 1039.5710 314.9
[M+K]+ 1060.5004 296.7
[M+H-H2O]+ 1004.5345 289.5
[M+HCOO]- 1066.5354 314.9
[M+CH3COO]- 1080.5511 316.9
[M+Na-2H]- 1042.5119 331.6
[M]+ 1021.5367 331.4
[M]- 1021.5377 331.4
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

patents stripe