CID 9579091

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

Structural Information

Molecular Formula
C61H85NO12
SMILES
CC1CC[C@@]23CC(C(C(=C2[C@@H]1CC4=C3C(=C(C=C4)OC)OC(=O)CCCCC(=O)O/N=C/5\CC[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/C61H85NO12/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)73-47(65)16-14-15-17-48(66)74-62-46-24-25-57(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/h18-20,35,39,41,43-45,52H,14-17,21-34H2,1-13H3/b62-46+/t35?,39-,41+,43?,44+,45-,52?,57+,58-,59-,60+,61+/m1/s1
InChIKey
RVIOCTYXFGQJRC-RVNIRMCMSA-N
Compound name
6-O-[(E)-[(4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-2,4a,5,6,7,8,9,10,12,12a,14,14a-dodecahydro-1H-picen-3-ylidene]amino] 1-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

1023.6072 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1024.6145 354.7
[M+Na]+ 1046.5964 358.5
[M-H]- 1022.5999 354.9
[M+NH4]+ 1041.6410 355.7
[M+K]+ 1062.5704 339.0
[M+H-H2O]+ 1006.6045 339.4
[M+HCOO]- 1068.6054 355.3
[M+CH3COO]- 1082.6211 356.4
[M+Na-2H]- 1044.5819 373.1
[M]+ 1023.6067 371.3
[M]- 1023.6077 371.3
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.