CID 133065596

Gramicidin j, dihydrochloride

Structural Information

Molecular Formula
C44H65N9O7
SMILES
CC(C)C[C@@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC3=CC=CC=C3)CCCN)C(C)C)CCCN)CC4=CC=CC=C4
InChI
InChI=1S/C44H65N9O7/c1-27(2)24-33-40(56)51-35(26-30-16-9-6-10-17-30)44(60)53-23-13-20-36(53)42(58)47-32(19-12-22-46)39(55)52-37(28(3)4)43(59)48-31(18-11-21-45)38(54)50-34(41(57)49-33)25-29-14-7-5-8-15-29/h5-10,14-17,27-28,31-37H,11-13,18-26,45-46H2,1-4H3,(H,47,58)(H,48,59)(H,49,57)(H,50,54)(H,51,56)(H,52,55)/t31-,32+,33+,34+,35-,36-,37-/m0/s1
InChIKey
AHKHTSZURIJILO-TWZNBABGSA-N
Compound name
(3S,6R,9R,12S,15S,18R,21S)-12,18-bis(3-aminopropyl)-3,9-dibenzyl-6-(2-methylpropyl)-15-propan-2-yl-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

831.5007 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 832.50798 284.2
[M+Na]+ 854.48992 288.0
[M-H]- 830.49342 271.3
[M+NH4]+ 849.53452 280.8
[M+K]+ 870.46386 269.3
[M+H-H2O]+ 814.49796 252.0
[M+HCOO]- 876.49890 281.4
[M+CH3COO]- 890.51455 284.1
[M+Na-2H]- 852.47537 285.0
[M]+ 831.50015 293.6
[M]- 831.50125 293.6
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.