CID 9833899

Unii-c51w8v7996

Structural Information

Molecular Formula
C102H193N2O21P
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC)O)O)CO)OP(=O)(O)O)OC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC
InChI
InChI=1S/C102H193N2O21P/c1-7-13-19-25-31-37-40-42-43-45-48-54-60-65-71-77-92(109)120-85(74-68-62-56-50-35-29-23-17-11-5)80-90(107)104-96-100(124-94(111)81-86(75-69-63-57-51-36-30-24-18-12-6)121-93(110)78-72-66-58-52-46-39-33-27-21-15-9-3)99(125-126(115,116)117)87(82-105)123-102(96)118-83-88-97(112)98(113)95(101(114)122-88)103-89(106)79-84(73-67-61-55-49-34-28-22-16-10-4)119-91(108)76-70-64-59-53-47-44-41-38-32-26-20-14-8-2/h84-88,95-102,105,112-114H,7-83H2,1-6H3,(H,103,106)(H,104,107)(H2,115,116,117)/t84-,85-,86-,87-,88-,95-,96-,97-,98-,99-,100-,101?,102-/m1/s1
InChIKey
JWBXGVSYUHYUJY-MOYMLGNLSA-N
Compound name
[(3R)-1-[[(2R,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R)-5-[[(3R)-3-hexadecanoyloxytetradecanoyl]amino]-3,4,6-trihydroxyoxan-2-yl]methoxy]-6-(hydroxymethyl)-5-phosphonooxy-4-[(3R)-3-tetradecanoyloxytetradecanoyl]oxyoxan-3-yl]amino]-1-oxotetradecan-3-yl] octadecanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

1813.3833 Da
Monoisotopic Mass

32.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1814.3906 473.7
[M+Na]+ 1836.3725 476.1
[M+NH4]+ 1831.4171 476.0
[M+K]+ 1852.3465 464.7
[M-H]- 1812.3760 472.9
[M+Na-2H]- 1834.3580 488.9
[M]+ 1813.3828 477.0
[M]- 1813.3838 477.0
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