CID 6474240

3-[[(10e,12e,18z,20e)-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-15-[(e)-1-methyl-9-ureido-non-5-enyl]-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxo-propanoic acid

Structural Information

Molecular Formula
C54H90N2O18
SMILES
CC1CCC(C(C(CC(C(/C=C/C=C\C(=O)OC(C(/C=C/C=C(/C(CC(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)O)\C)C)C(C)CCC/C=C/CCCNC(=O)N)C)O)O)C)O
InChI
InChI=1S/C54H90N2O18/c1-32-16-12-13-20-49(67)73-51(35(4)17-11-9-7-8-10-14-23-56-53(55)70)36(5)19-15-18-33(2)43(60)26-39(58)24-38(57)25-40(72-50(68)30-48(65)66)27-41-28-46(63)52(69)54(71,74-41)31-47(64)34(3)21-22-42(59)37(6)45(62)29-44(32)61/h7-8,12-13,15-16,18-20,32,34-47,51-52,57-64,69,71H,9-11,14,17,21-31H2,1-6H3,(H,65,66)(H3,55,56,70)/b8-7+,16-12+,19-15+,20-13-,33-18+
InChIKey
LLKMUSZUPKLZDW-YOAYMMHYSA-N
Compound name
3-[[(10E,12E,18Z,20E)-15-[(E)-10-(carbamoylamino)dec-6-en-2-yl]-5,7,9,23,25,27,31,33,34,35-decahydroxy-10,14,22,26,30-pentamethyl-17-oxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-10,12,18,20-tetraen-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1054.6189 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6262 305.1
[M+Na]+ 1077.6081 306.9
[M-H]- 1053.6116 303.8
[M+NH4]+ 1072.6527 304.4
[M+K]+ 1093.5821 291.6
[M+H-H2O]+ 1037.6162 276.8
[M+HCOO]- 1099.6171 304.7
[M+CH3COO]- 1113.6328 307.0
[M+Na-2H]- 1075.5936 333.4
[M]+ 1054.6184 313.9
[M]- 1054.6194 313.9
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

No patent data available for this compound.