CID 173199

Lipopeptin a

Structural Information

Molecular Formula
C54H84N10O19
SMILES
CCC(C)CCCCCCCCCCC(=O)NC1C(OC(=O)C(NC(=O)C(NC(=O)C(N(C(=O)C(N(C(=O)C(NC(=O)C(NC(=O)C(NC1=O)CC(=O)O)CO)CO)C)CC(=O)N)C)CC2=CC=CC=C2)C(CC(=O)N)O)CCC(=O)O)C
InChI
InChI=1S/C54H84N10O19/c1-6-30(2)18-14-11-9-7-8-10-12-17-21-42(70)61-45-31(3)83-54(82)33(22-23-43(71)72)57-51(79)46(39(67)27-41(56)69)62-49(77)37(24-32-19-15-13-16-20-32)63(4)53(81)38(26-40(55)68)64(5)52(80)36(29-66)60-48(76)35(28-65)59-47(75)34(25-44(73)74)58-50(45)78/h13,15-16,19-20,30-31,33-39,45-46,65-67H,6-12,14,17-18,21-29H2,1-5H3,(H2,55,68)(H2,56,69)(H,57,79)(H,58,78)(H,59,75)(H,60,76)(H,61,70)(H,62,77)(H,71,72)(H,73,74)
InChIKey
AXMACOGXBDPVJT-UHFFFAOYSA-N
Compound name
3-[6-(3-amino-1-hydroxy-3-oxopropyl)-12-(2-amino-2-oxoethyl)-9-benzyl-21-(carboxymethyl)-15,18-bis(hydroxymethyl)-10,13,25-trimethyl-24-(12-methyltetradecanoylamino)-2,5,8,11,14,17,20,23-octaoxo-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-3-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

1176.5914 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1177.5987 335.1
[M+Na]+ 1199.5806 340.4
[M+NH4]+ 1194.6252 340.4
[M+K]+ 1215.5546 336.8
[M-H]- 1175.5841 335.4
[M+Na-2H]- 1197.5661 355.8
[M]+ 1176.5909 339.7
[M]- 1176.5919 339.7
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