CID 9960374

Nvx-207

Structural Information

Molecular Formula
C36H59NO6
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)OC(=O)C)C)C(=O)OCC(CO)(CO)N
InChI
InChI=1S/C36H59NO6/c1-22(2)24-11-16-36(30(41)42-21-35(37,19-38)20-39)18-17-33(7)25(29(24)36)9-10-27-32(6)14-13-28(43-23(3)40)31(4,5)26(32)12-15-34(27,33)8/h24-29,38-39H,1,9-21,37H2,2-8H3/t24-,25+,26-,27+,28-,29+,32-,33+,34+,36-/m0/s1
InChIKey
KQZVSTAVTJCKDG-DRSBITMPSA-N
Compound name
[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] (1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

10
Patents

601.43427 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 602.44155 245.1
[M+Na]+ 624.42349 244.9
[M-H]- 600.42699 243.0
[M+NH4]+ 619.46809 260.5
[M+K]+ 640.39743 240.9
[M+H-H2O]+ 584.43153 240.9
[M+HCOO]- 646.43247 238.5
[M+CH3COO]- 660.44812 262.9
[M+Na-2H]- 622.40894 241.3
[M]+ 601.43372 239.6
[M]- 601.43482 239.6
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