CID 73054342

Micropeptin lh1048

Structural Information

Molecular Formula
C52H76N10O13
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)CCCN=C(N)N)O)CC3=CC=CC=C3)C)CC4=CC=C(C=C4)O)C(C)C)C
InChI
InChI=1S/C52H76N10O13/c1-6-7-8-9-13-18-40(64)56-36(24-26-42(66)67)46(69)60-44-31(4)75-51(74)43(30(2)3)59-47(70)38(28-33-19-21-34(63)22-20-33)61(5)50(73)39(29-32-15-11-10-12-16-32)62-41(65)25-23-37(49(62)72)58-45(68)35(57-48(44)71)17-14-27-55-52(53)54/h10-12,15-16,19-22,30-31,35-39,41,43-44,63,65H,6-9,13-14,17-18,23-29H2,1-5H3,(H,56,64)(H,57,71)(H,58,68)(H,59,70)(H,60,69)(H,66,67)(H4,53,54,55)/t31-,35+,36+,37+,38+,39+,41-,43+,44+/m1/s1
InChIKey
CUCYHZCOKFGZNB-ZPBSQBHBSA-N
Compound name
(4S)-5-[[(2S,5S,8S,11R,12S,15S,18S,21R)-2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-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

0
References

0
Patents

1048.5593 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5666 324.5
[M+Na]+ 1071.5485 323.6
[M-H]- 1047.5520 316.9
[M+NH4]+ 1066.5931 321.6
[M+K]+ 1087.5225 306.5
[M+H-H2O]+ 1031.5566 295.3
[M+HCOO]- 1093.5575 321.2
[M+CH3COO]- 1107.5732 322.9
[M+Na-2H]- 1069.5340 343.5
[M]+ 1048.5588 340.0
[M]- 1048.5598 340.0
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.