CID 167608

N-acetyljervine

Structural Information

Molecular Formula
C29H41NO4
SMILES
C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC=C6C[C@H](CC[C@@]6([C@H]5C(=O)C4=C3C)C)O)C)N(C1)C(=O)C
InChI
InChI=1S/C29H41NO4/c1-15-12-23-26(30(14-15)18(4)31)17(3)29(34-23)11-9-21-22-7-6-19-13-20(32)8-10-28(19,5)25(22)27(33)24(21)16(29)2/h6,15,17,20-23,25-26,32H,7-14H2,1-5H3/t15-,17+,20-,21-,22-,23+,25+,26-,28-,29-/m0/s1
InChIKey
JZUCJYFWBDCEME-CXKDDGKJSA-N
Compound name
(3S,3'R,3'aS,6'S,6aS,6bS,7'aR,9R,11aS,11bR)-4'-acetyl-3-hydroxy-3',6',10,11b-tetramethylspiro[1,2,3,4,6,6a,6b,7,8,11a-decahydrobenzo[a]fluorene-9,2'-3,3a,5,6,7,7a-hexahydrofuro[3,2-b]pyridine]-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.30356 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.310836 218.0
[M+Na]+ 490.292778 222.9
[M-H]- 466.296284 222.8
[M+NH4]+ 485.337383 234.7
[M+K]+ 506.266718 216.6
[M+H-H2O]+ 450.300820 210.9
[M+HCOO]- 512.301761 218.1
[M+CH3COO]- 526.317411 223.5
[M+Na-2H]- 488.278226 209.4
[M]+ 467.30301142 211.7
[M]- 467.30410858 211.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.