CID 5494913

3.beta.-o-[6-(fk 3000)adipoyl]olean-12-en-28-oic acid methyl ester

Structural Information

Molecular Formula
C61H86O12
SMILES
CC1CC[C@@]23CC(C(C(=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC(=O)CCCCC(=O)O[C@H]5CC[C@]6([C@H](C5(C)C)CC[C@@]7([C@@H]6CC=C8[C@]7(CC[C@@]9([C@H]8CC(CC9)(C)C)C(=O)OC)C)C)C)OC)OC(=O)C)OC(=O)C
InChI
InChI=1S/C61H86O12/c1-35-22-27-61-34-43(70-36(2)62)52(71-37(3)63)53(68-12)50(61)39(35)32-38-18-20-42(67-11)51(49(38)61)73-48(65)17-15-14-16-47(64)72-46-24-25-57(8)44(56(46,6)7)23-26-59(10)45(57)21-19-40-41-33-55(4,5)28-30-60(41,54(66)69-13)31-29-58(40,59)9/h18-20,35,39,41,43-46,52H,14-17,21-34H2,1-13H3/t35?,39-,41+,43?,44+,45-,46+,52?,57+,58-,59-,60+,61+/m1/s1
InChIKey
XYKQUSACFYDJFP-FMYODQHZSA-N
Compound name
1-O-[(3S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl] 6-O-[(1R,9R)-12,13-diacetyloxy-4,11-dimethoxy-17-methyl-3-tetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,10-tetraenyl] hexanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1010.61194 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1011.6192 352.3
[M+Na]+ 1033.6012 356.6
[M-H]- 1009.6047 352.6
[M+NH4]+ 1028.6458 353.3
[M+K]+ 1049.5751 336.3
[M+H-H2O]+ 993.60920 337.3
[M+HCOO]- 1055.6101 353.1
[M+CH3COO]- 1069.6258 354.2
[M+Na-2H]- 1031.5866 369.4
[M]+ 1010.6114 367.9
[M]- 1010.6125 367.9
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.