CID 86341918

Vinglycinate

Structural Information

Molecular Formula
C48H63N5O9
SMILES
CC[C@@]1(C[C@H]2C[C@@](C3=C(CCN(C2)C1)C4=CC=CC=C4N3)(C5=C(C=C6C(=C5)[C@]78CCN9[C@H]7[C@@](C=CC9)([C@H]([C@@]([C@@H]8N6C)(C(=O)OC)O)OC(=O)CN(C)C)CC)OC)C(=O)OC)O
InChI
InChI=1S/C48H63N5O9/c1-9-44(57)24-29-25-47(42(55)60-7,38-31(16-20-52(26-29)28-44)30-14-11-12-15-34(30)49-38)33-22-32-35(23-36(33)59-6)51(5)40-46(32)18-21-53-19-13-17-45(10-2,39(46)53)41(48(40,58)43(56)61-8)62-37(54)27-50(3)4/h11-15,17,22-23,29,39-41,49,57-58H,9-10,16,18-21,24-28H2,1-8H3/t29-,39-,40+,41+,44-,45+,46+,47-,48-/m0/s1
InChIKey
YNSIUGHLISOIRQ-XGNYHKEJSA-N
Compound name
methyl (1R,9R,10S,11R,12R,19R)-11-[2-(dimethylamino)acetyl]oxy-12-ethyl-4-[(13S,15R,17S)-17-ethyl-17-hydroxy-13-methoxycarbonyl-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraen-13-yl]-10-hydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraene-10-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

853.4626 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 854.46988 282.0
[M+Na]+ 876.45182 282.8
[M+NH4]+ 871.49642 282.8
[M+K]+ 892.42576 285.3
[M-H]- 852.45532 282.0
[M+Na-2H]- 874.43727 285.3
[M]+ 853.46205 282.2
[M]- 853.46315 282.2
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