CID 172928

Permetin a

Structural Information

Molecular Formula
C54H92N12O12
SMILES
CCC(C)C1CC(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)CO)CC(C)C)C(C)C)CCN)CC(C)C)CC2=CC=CC=C2)CCN)C(C)CC)CCN
InChI
InChI=1S/C54H92N12O12/c1-11-32(9)42-27-43(68)58-35(18-21-55)47(70)66-45(33(10)12-2)53(76)60-36(19-22-56)46(69)62-40(26-34-16-14-13-15-17-34)51(74)61-38(24-29(3)4)49(72)59-37(20-23-57)48(71)65-44(31(7)8)52(75)63-39(25-30(5)6)50(73)64-41(28-67)54(77)78-42/h13-17,29-33,35-42,44-45,67H,11-12,18-28,55-57H2,1-10H3,(H,58,68)(H,59,72)(H,60,76)(H,61,74)(H,62,69)(H,63,75)(H,64,73)(H,65,71)(H,66,70)
InChIKey
NPQJTPHMCZYCNP-UHFFFAOYSA-N
Compound name
12,21,27-tris(2-aminoethyl)-18-benzyl-24,31-di(butan-2-yl)-3-(hydroxymethyl)-6,15-bis(2-methylpropyl)-9-propan-2-yl-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacontane-2,5,8,11,14,17,20,23,26,29-decone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

18
Patents

1100.6958 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1101.7031 319.9
[M+Na]+ 1123.6850 318.6
[M-H]- 1099.6885 306.5
[M+NH4]+ 1118.7296 314.1
[M+K]+ 1139.6590 295.6
[M+H-H2O]+ 1083.6931 286.4
[M+HCOO]- 1145.6940 313.8
[M+CH3COO]- 1159.7097 315.6
[M+Na-2H]- 1121.6705 327.2
[M]+ 1100.6953 324.3
[M]- 1100.6963 324.3
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