CID 456654

138661-19-5

Structural Information

Molecular Formula
C52H83N9O18
SMILES
CCC(C)CC(C)CCCCCCCCC(=O)NC1CC(C(NC(=O)C2C(CCN2C(=O)C(NC(=O)C(NC(=O)C3CC(CN3C(=O)C(NC1=O)C(C)O)O)C(C(C4=CC=C(C=C4)OC(=O)CN)O)O)C(CC(=O)N)O)O)O)O
InChI
InChI=1S/C52H83N9O18/c1-5-26(2)20-27(3)12-10-8-6-7-9-11-13-38(68)55-32-22-36(66)48(74)59-50(76)43-34(64)18-19-60(43)52(78)41(35(65)23-37(54)67)57-49(75)42(45(71)44(70)29-14-16-31(17-15-29)79-39(69)24-53)58-47(73)33-21-30(63)25-61(33)51(77)40(28(4)62)56-46(32)72/h14-17,26-28,30,32-36,40-45,48,62-66,70-71,74H,5-13,18-25,53H2,1-4H3,(H2,54,67)(H,55,68)(H,56,72)(H,57,75)(H,58,73)(H,59,76)
InChIKey
RRHXLUPBNCISKO-UHFFFAOYSA-N
Compound name
[4-[2-[3-(3-amino-1-hydroxy-3-oxopropyl)-18-(10,12-dimethyltetradecanoylamino)-11,20,21,25-tetrahydroxy-15-(1-hydroxyethyl)-2,5,8,14,17,23-hexaoxo-1,4,7,13,16,22-hexazatricyclo[22.3.0.09,13]heptacosan-6-yl]-1,2-dihydroxyethyl]phenyl] 2-aminoacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1121.5856 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1122.5929 317.5
[M+Na]+ 1144.5748 314.5
[M-H]- 1120.5783 311.6
[M+NH4]+ 1139.6194 313.8
[M+K]+ 1160.5488 304.5
[M+H-H2O]+ 1104.5829 286.2
[M+HCOO]- 1166.5838 313.3
[M+CH3COO]- 1180.5995 314.9
[M+Na-2H]- 1142.5603 326.2
[M]+ 1121.5851 322.1
[M]- 1121.5861 322.1
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.