CID 44144659

201167-74-0

Structural Information

Molecular Formula
C78H110O54
SMILES
CC(C(=O)OC(C)C(=O)OC(C)C(=O)OC(C)C(=O)OC[C@H]([C@H]([C@@H]([C@H](COC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)OC(=O)C(C)O)O
InChI
InChI=1S/C78H110O54/c1-27(79)55(85)111-35(9)63(93)119-41(15)69(99)117-33(7)61(91)109-25-51(129-75(105)47(21)125-71(101)43(17)121-65(95)37(11)113-57(87)29(3)81)53(131-77(107)49(23)127-73(103)45(19)123-67(97)39(13)115-59(89)31(5)83)54(132-78(108)50(24)128-74(104)46(20)124-68(98)40(14)116-60(90)32(6)84)52(130-76(106)48(22)126-72(102)44(18)122-66(96)38(12)114-58(88)30(4)82)26-110-62(92)34(8)118-70(100)42(16)120-64(94)36(10)112-56(86)28(2)80/h27-54,79-84H,25-26H2,1-24H3/t27?,28?,29?,30?,31?,32?,33?,34?,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51-,52+,53-,54-/m1/s1
InChIKey
HESNYEPKIOSERY-CLJOTBCESA-N
Compound name
[1-oxo-1-[1-oxo-1-[1-oxo-1-[(2S,3R,4R,5R)-2,3,4,5,6-pentakis[2-[2-[2-(2-hydroxypropanoyloxy)propanoyloxy]propanoyloxy]propanoyloxy]hexoxy]propan-2-yl]oxypropan-2-yl]oxypropan-2-yl] 2-hydroxypropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1910.5862 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1911.5935 396.0
[M+Na]+ 1933.5754 376.4
[M-H]- 1909.5789 409.4
[M+NH4]+ 1928.6200 390.2
[M+K]+ 1949.5494 371.6
[M+H-H2O]+ 1893.5835 372.8
[M+HCOO]- 1955.5844 388.3
[M+CH3COO]- 1969.6001 387.1
[M+Na-2H]- 1931.5609 415.1
[M]+ 1910.5857 371.8
[M]- 1910.5867 371.8
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.