CID 482547

(4as,6as,6br,10s,12ar)-10-(5-carboxy-pentanoylamino)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-octadecahydro-2h-picene-4a-carboxylic acid methyl ester

Structural Information

Molecular Formula
C37H59NO5
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)OC)C)C)(C)C)NC(=O)CCCCC(=O)O
InChI
InChI=1S/C37H59NO5/c1-32(2)19-21-37(31(42)43-8)22-20-35(6)24(25(37)23-32)13-14-27-34(5)17-16-28(38-29(39)11-9-10-12-30(40)41)33(3,4)26(34)15-18-36(27,35)7/h13,25-28H,9-12,14-23H2,1-8H3,(H,38,39)(H,40,41)/t25?,26?,27?,28-,34-,35+,36+,37-/m0/s1
InChIKey
AMZWICFIDGJUCT-WOEZGYBDSA-N
Compound name
6-[[(3S,6aR,6bS,8aS,14bR)-8a-methoxycarbonyl-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]amino]-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

597.43933 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.44661 239.9
[M+Na]+ 620.42855 240.9
[M-H]- 596.43205 239.5
[M+NH4]+ 615.47315 256.2
[M+K]+ 636.40249 237.2
[M+H-H2O]+ 580.43659 231.0
[M+HCOO]- 642.43753 235.7
[M+CH3COO]- 656.45318 264.9
[M+Na-2H]- 618.41400 237.5
[M]+ 597.43878 235.7
[M]- 597.43988 235.7
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.