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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.