CID 6440818

3-[[(10z,16z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(e)-4-methyl-12-[(n'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid

Structural Information

Molecular Formula
C54H95N3O17
SMILES
CC1CCC(C(C(CC(C(/C=C\C(=O)OC(C(/C=C\C(C(C(CC(CC(CC2CC(C(C(O2)(CC1O)O)O)O)OC(=O)CC(=O)O)O)O)C)O)C)C(C)CC(C)CCC/C=C/CCCNC(=NC)N)C)O)O)C)O
InChI
InChI=1S/C54H95N3O17/c1-31(15-13-11-9-10-12-14-22-57-53(55)56-8)23-35(5)51-34(4)17-20-42(60)36(6)44(62)25-38(58)24-39(72-50(69)29-48(66)67)26-40-27-46(64)52(70)54(71,74-40)30-47(65)33(3)16-19-41(59)37(7)45(63)28-43(61)32(2)18-21-49(68)73-51/h9-10,17-18,20-21,31-47,51-52,58-65,70-71H,11-16,19,22-30H2,1-8H3,(H,66,67)(H3,55,56,57)/b10-9+,20-17-,21-18-
InChIKey
DTXXAWMAXGFPJR-NJEQGCGJSA-N
Compound name
3-[[(10Z,16Z)-5,7,9,19,21,23,27,29,30,31-decahydroxy-8,12,18,22,26-pentamethyl-13-[(E)-4-methyl-12-[(N'-methylcarbamimidoyl)amino]dodec-8-en-2-yl]-15-oxo-14,33-dioxabicyclo[27.3.1]tritriaconta-10,16-dien-3-yl]oxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

1057.6661 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1058.6734 313.1
[M+Na]+ 1080.6553 313.5
[M-H]- 1056.6588 311.7
[M+NH4]+ 1075.6999 312.2
[M+K]+ 1096.6293 299.8
[M+H-H2O]+ 1040.6634 286.4
[M+HCOO]- 1102.6643 312.2
[M+CH3COO]- 1116.6800 314.3
[M+Na-2H]- 1078.6408 344.3
[M]+ 1057.6656 322.3
[M]- 1057.6666 322.3
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