CID 72942

Kahalalide a

Structural Information

Molecular Formula
C46H67N7O11
SMILES
CCC(C)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H]2[C@@H](OC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@H](NC2=O)CC(C)C)CC3=CC=CC=C3)CC(C)C)[C@@H](C)O)CO)C
InChI
InChI=1S/C46H67N7O11/c1-9-27(6)39(56)47-35(23-31-18-14-11-15-19-31)43(60)53-38-29(8)64-46(63)36(24-54)51-44(61)37(28(7)55)52-42(59)33(21-26(4)5)48-41(58)34(22-30-16-12-10-13-17-30)49-40(57)32(20-25(2)3)50-45(38)62/h10-19,25-29,32-38,54-55H,9,20-24H2,1-8H3,(H,47,56)(H,48,58)(H,49,57)(H,50,62)(H,51,61)(H,52,59)(H,53,60)/t27?,28-,29+,32-,33+,34-,35-,36+,37-,38-/m1/s1
InChIKey
WEBZVDAMOOBHRC-DRVIOHKISA-N
Compound name
N-[(2R)-1-[[(3S,6R,9S,12R,15R,18R,19S)-12-benzyl-6-[(1R)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylbutanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

893.48987 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 894.49715 300.9
[M+Na]+ 916.47909 302.3
[M-H]- 892.48259 294.5
[M+NH4]+ 911.52369 298.8
[M+K]+ 932.45303 280.8
[M+H-H2O]+ 876.48713 270.5
[M+HCOO]- 938.48807 299.1
[M+CH3COO]- 952.50372 301.4
[M+Na-2H]- 914.46454 314.9
[M]+ 893.48932 318.7
[M]- 893.49042 318.7
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

patents stripe