CID 73054637

Micropeptin lh925

Structural Information

Molecular Formula
C42H67N7O14S
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=CC=C3)C)[C@@H](C)CC)O)CCCCN(C)C)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C42H67N7O14S/c1-9-24(3)33-42(58)63-26(5)34(46-38(54)31(50)23-62-64(59,60)61)39(55)43-28(18-14-15-21-47(6)7)36(52)44-29-19-20-32(51)49(40(29)56)35(25(4)10-2)41(57)48(8)30(37(53)45-33)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-35,50-51H,9-10,14-15,18-23H2,1-8H3,(H,43,55)(H,44,52)(H,45,53)(H,46,54)(H,59,60,61)/t24-,25-,26+,28-,29-,30-,31?,32+,33-,34-,35-/m0/s1
InChIKey
HPIIIDVGWCXNRX-QGMUOMCCSA-N
Compound name
[3-[[(2S,5S,8S,11R,12S,15S,18S,21R)-5-benzyl-2,8-bis[(2S)-butan-2-yl]-15-[4-(dimethylamino)butyl]-21-hydroxy-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] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

925.44666 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 926.45394 293.9
[M+Na]+ 948.43588 295.7
[M-H]- 924.43938 286.1
[M+NH4]+ 943.48048 291.6
[M+K]+ 964.40982 273.4
[M+H-H2O]+ 908.44392 268.4
[M+HCOO]- 970.44486 292.1
[M+CH3COO]- 984.46051 294.7
[M+Na-2H]- 946.42133 306.1
[M]+ 925.44611 306.5
[M]- 925.44721 306.5
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.