CID 6912815

Bu-3889v d3

Structural Information

Molecular Formula
C65H86O20
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)O)O)C)CO)C)O)O)\C)C=C1CO
InChI
InChI=1S/C65H86O20/c1-32-12-10-14-42-20-38(28-66)34(3)21-62(42)51(74)45(55(78)82-62)43(70)15-18-60(8)26-40(30-68)37(6)24-65(60)54(77)48(58(81)85-65)50(73)33(2)13-11-17-59(7)25-39(29-67)35(4)22-63(59)52(75)46(56(79)83-63)44(71)16-19-61(9)27-41(31-69)36(5)23-64(61)53(76)47(49(32)72)57(80)84-64/h10-20,25-27,34-37,42-50,55-58,66-73,78-81H,21-24,28-31H2,1-9H3/b14-10+,17-11+,18-15+,19-16+,32-12+,33-13+
InChIKey
MVLBVZMWXZPUSM-BMOXXYDWSA-N
Compound name
(7E,19E,21E,33E,45E,47E)-9,11,23,25,35,37,49,51-octahydroxy-4,16,30,42-tetrakis(hydroxymethyl)-3,6,15,18,22,29,32,41,48-nonamethyl-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

1186.5713 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1187.5786 327.1
[M+Na]+ 1209.5605 334.7
[M-H]- 1185.5640 330.3
[M+NH4]+ 1204.6051 330.1
[M+K]+ 1225.5345 327.3
[M+H-H2O]+ 1169.5686 313.9
[M+HCOO]- 1231.5695 329.7
[M+CH3COO]- 1245.5852 331.1
[M+Na-2H]- 1207.5460 336.6
[M]+ 1186.5708 337.8
[M]- 1186.5718 337.8
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