CID 146683648

Micropeptin t20

Structural Information

Molecular Formula
C46H58N6O12
SMILES
CC[C@H](C)[C@@H]1C(=O)O[C@H]([C@@H](C(=O)NC(C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)CC5=CC=CC=C5)NC(=O)[C@H](CO)O)C
InChI
InChI=1S/C46H58N6O12/c1-5-26(2)38-46(63)64-27(3)39(50-42(59)36(55)25-53)43(60)48-33(22-28-12-8-6-9-13-28)40(57)47-32-20-21-37(56)52(44(32)61)35(24-29-14-10-7-11-15-29)45(62)51(4)34(41(58)49-38)23-30-16-18-31(54)19-17-30/h6-19,26-27,32-39,53-56H,5,20-25H2,1-4H3,(H,47,57)(H,48,60)(H,49,58)(H,50,59)/t26-,27-,32-,33?,34-,35-,36-,37+,38+,39-/m0/s1
InChIKey
RSZLUPQFTSUYKP-TYJGFLGVSA-N
Compound name
(2S)-N-[(2S,5S,8R,11S,12S,18S,21R)-2,15-dibenzyl-8-[(2S)-butan-2-yl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]-2,3-dihydroxypropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

886.41125 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 887.41853 288.3
[M+Na]+ 909.40047 292.2
[M-H]- 885.40397 279.6
[M+NH4]+ 904.44507 286.4
[M+K]+ 925.37441 270.6
[M+H-H2O]+ 869.40851 260.4
[M+HCOO]- 931.40945 287.1
[M+CH3COO]- 945.42510 289.8
[M+Na-2H]- 907.38592 297.9
[M]+ 886.41070 302.4
[M]- 886.41180 302.4
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

No patent data available for this compound.