CID 155802202

Micropeptin lh911c

Structural Information

Molecular Formula
C41H65N7O14S
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)CCCCNC)NC(=O)C(COS(=O)(=O)O)O)C
InChI
InChI=1S/C41H65N7O14S/c1-8-23(3)32-41(57)62-25(5)33(46-37(53)30(49)22-61-63(58,59)60)38(54)43-27(17-13-14-20-42-6)35(51)44-28-18-19-31(50)48(39(28)55)34(24(4)9-2)40(56)47(7)29(36(52)45-32)21-26-15-11-10-12-16-26/h10-12,15-16,23-25,27-34,42,49-50H,8-9,13-14,17-22H2,1-7H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,58,59,60)/t23-,24-,25-,27-,28-,29-,30?,31+,32-,33-,34-/m1/s1
InChIKey
MUGOVXJAFCWIDZ-NBGCHSOJSA-N
Compound name
[3-[[(2R,5R,8R,11R,12R,15R,18R,21S)-5-benzyl-2,8-bis[(2R)-butan-2-yl]-21-hydroxy-4,11-dimethyl-15-[4-(methylamino)butyl]-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

911.431 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 912.43828 290.6
[M+Na]+ 934.42022 292.4
[M-H]- 910.42372 281.7
[M+NH4]+ 929.46482 288.0
[M+K]+ 950.39416 271.1
[M+H-H2O]+ 894.42826 265.2
[M+HCOO]- 956.42920 288.6
[M+CH3COO]- 970.44485 291.2
[M+Na-2H]- 932.40567 301.8
[M]+ 911.43045 300.8
[M]- 911.43155 300.8
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.