CID 456652

138661-18-4

Structural Information

Molecular Formula
C53H85N9O18
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)CCN)O)O)C(CC(=O)N)O)O)O)O
InChI
InChI=1S/C53H85N9O18/c1-5-27(2)22-28(3)12-10-8-6-7-9-11-13-39(69)56-33-24-37(67)49(75)60-51(77)44-35(65)19-21-61(44)53(79)42(36(66)25-38(55)68)58-50(76)43(46(72)45(71)30-14-16-32(17-15-30)80-40(70)18-20-54)59-48(74)34-23-31(64)26-62(34)52(78)41(29(4)63)57-47(33)73/h14-17,27-29,31,33-37,41-46,49,63-67,71-72,75H,5-13,18-26,54H2,1-4H3,(H2,55,68)(H,56,69)(H,57,73)(H,58,76)(H,59,74)(H,60,77)
InChIKey
KORPDZIQZLRZMT-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] 3-aminopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1135.6012 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1136.6085 320.0
[M+Na]+ 1158.5904 317.0
[M-H]- 1134.5939 314.2
[M+NH4]+ 1153.6350 316.3
[M+K]+ 1174.5644 307.0
[M+H-H2O]+ 1118.5985 288.6
[M+HCOO]- 1180.5994 315.7
[M+CH3COO]- 1194.6151 317.3
[M+Na-2H]- 1156.5759 328.9
[M]+ 1135.6007 324.6
[M]- 1135.6017 324.6
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.