CID 5494915

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

Structural Information

Molecular Formula
C61H87NO11
SMILES
CC1CC[C@@]23CC(C(C(=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC(=O)CCCCC(=O)N[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/C61H87NO11/c1-35-22-27-61-34-43(71-36(2)63)52(72-37(3)64)53(69-12)50(61)39(35)32-38-18-20-42(68-11)51(49(38)61)73-48(66)17-15-14-16-47(65)62-46-24-25-57(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(67)70-13)31-29-58(40,59)9/h18-20,35,39,41,43-46,52H,14-17,21-34H2,1-13H3,(H,62,65)/t35?,39-,41+,43?,44+,45-,46+,52?,57+,58-,59-,60+,61+/m1/s1
InChIKey
FBJGKCQCFYDDDN-FMYODQHZSA-N
Compound name
methyl (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[[6-[[(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]oxy]-6-oxohexanoyl]amino]-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1009.6279 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.6352 353.5
[M+Na]+ 1032.6171 357.7
[M-H]- 1008.6206 353.6
[M+NH4]+ 1027.6617 354.7
[M+K]+ 1048.5911 338.7
[M+H-H2O]+ 992.62516 338.2
[M+HCOO]- 1054.6261 354.3
[M+CH3COO]- 1068.6418 355.4
[M+Na-2H]- 1030.6026 372.5
[M]+ 1009.6274 370.9
[M]- 1009.6284 370.9
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

No patent data available for this compound.