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
1
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 404.3
[M+Na]+ 1933.5754 413.1
[M+NH4]+ 1928.6200 413.7
[M+K]+ 1949.5494 406.7
[M-H]- 1909.5789 412.9
[M+Na-2H]- 1931.5609 429.1
[M]+ 1910.5857 414.4
[M]- 1910.5867 414.4
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.