CID 6912813

Bu-3889v a3

Structural Information

Molecular Formula
C77H106O30
SMILES
CC1CC23C(/C=C/C=C(/C(C4C(OC5(C4=O)CC(C(=CC5(/C=C/C(C6C(OC7(C6=O)CC(C(=CC7(/C=C/C=C(/C(C8C(OC9(C8=O)CC(C(=CC9(/C=C/C(C(C2=O)C(O3)O)O)C)CO)C)O)O)\C)C)CO[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C)O)O)C)CO)C)O)O)\C)C=C1CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O
InChI
InChI=1S/C77H106O30/c1-34-12-10-14-44-20-40(32-100-69-59(90)57(88)55(86)47(30-80)102-69)36(3)21-74(44)61(92)49(65(96)104-74)45(82)15-18-72(8)25-41(28-78)38(5)23-77(72)64(95)52(68(99)107-77)54(85)35(2)13-11-17-71(7)27-43(33-101-70-60(91)58(89)56(87)48(31-81)103-70)39(6)24-75(71)62(93)50(66(97)105-75)46(83)16-19-73(9)26-42(29-79)37(4)22-76(73)63(94)51(53(34)84)67(98)106-76/h10-20,25-27,36-39,44-60,65-70,78-91,96-99H,21-24,28-33H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,34-12+,35-13+/t36?,37?,38?,39?,44?,45?,46?,47-,48-,49?,50?,51?,52?,53?,54?,55+,56+,57+,58+,59-,60-,65?,66?,67?,68?,69+,70+,71?,72?,73?,74?,75?,76?,77?/m1/s1
InChIKey
GMWKAEHJVQAZPE-MNKRQEGKSA-N
Compound name
(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-4,30-bis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-16,42-bis[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-12,26,38,52-tetraoxanonacyclo[48.2.1.110,13.124,27.136,39.01,6.013,18.027,32.039,44]hexapentaconta-4,7,16,19,21,30,33,42,45,47-decaene-53,54,55,56-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

1510.6769 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1511.6842 351.9
[M+Na]+ 1533.6661 360.4
[M-H]- 1509.6696 356.5
[M+NH4]+ 1528.7107 355.6
[M+K]+ 1549.6401 353.5
[M+H-H2O]+ 1493.6742 345.3
[M+HCOO]- 1555.6751 354.5
[M+CH3COO]- 1569.6908 355.0
[M+Na-2H]- 1531.6516 367.7
[M]+ 1510.6764 360.9
[M]- 1510.6774 360.9
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.