CID 155802377

Micropeptin t20-po3

Structural Information

Molecular Formula
C46H59N6O15P
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](COP(=O)(O)O)O)C
InChI
InChI=1S/C46H59N6O15P/c1-5-26(2)38-46(62)67-27(3)39(50-42(58)36(54)25-66-68(63,64)65)43(59)48-33(22-28-12-8-6-9-13-28)40(56)47-32-20-21-37(55)52(44(32)60)35(24-29-14-10-7-11-15-29)45(61)51(4)34(41(57)49-38)23-30-16-18-31(53)19-17-30/h6-19,26-27,32-39,53-55H,5,20-25H2,1-4H3,(H,47,56)(H,48,59)(H,49,57)(H,50,58)(H2,63,64,65)/t26-,27-,32-,33?,34-,35-,36-,37+,38+,39-/m0/s1
InChIKey
VKNCABOVUGTPKC-TYJGFLGVSA-N
Compound name
[(2S)-3-[[(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]amino]-2-hydroxy-3-oxopropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

966.3776 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 967.38488 296.7
[M+Na]+ 989.36682 300.5
[M-H]- 965.37032 290.1
[M+NH4]+ 984.41142 294.9
[M+K]+ 1005.3408 278.4
[M+H-H2O]+ 949.37486 269.0
[M+HCOO]- 1011.3758 295.4
[M+CH3COO]- 1025.3915 297.9
[M+Na-2H]- 987.35227 304.5
[M]+ 966.37705 305.6
[M]- 966.37815 305.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.