CID 46174145

Coleneuramide

Structural Information

Molecular Formula
C39H68N2O8
SMILES
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@H](C4)NC(=O)[C@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)OC)C)C
InChI
InChI=1S/C39H68N2O8/c1-22(2)9-8-10-23(3)28-13-14-29-27-12-11-25-19-26(15-17-37(25,5)30(27)16-18-38(28,29)6)41-36(47)39(48-7)20-31(44)33(40-24(4)43)35(49-39)34(46)32(45)21-42/h22-23,25-35,42,44-46H,8-21H2,1-7H3,(H,40,43)(H,41,47)/t23-,25+,26-,27+,28-,29+,30+,31+,32-,33-,34-,35-,37+,38-,39-/m1/s1
InChIKey
CHMRTBYTCBDIRG-JQZMMWJVSA-N
Compound name
(2R,4S,5R,6R)-5-acetamido-N-[(3R,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]-4-hydroxy-2-methoxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

64
Patents

692.49756 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 693.50484 262.2
[M+Na]+ 715.48678 264.2
[M-H]- 691.49028 261.4
[M+NH4]+ 710.53138 265.8
[M+K]+ 731.46072 255.2
[M+H-H2O]+ 675.49482 258.6
[M+HCOO]- 737.49576 265.3
[M+CH3COO]- 751.51141 283.0
[M+Na-2H]- 713.47223 288.1
[M]+ 692.49701 279.0
[M]- 692.49811 279.0
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