CID 179657

Ns00093735

Structural Information

Molecular Formula
C31H48O6
SMILES
C[C@]1(CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC[C@@H]([C@@]5(C)CO)O)C)C)[C@H]2C1)C)C(=O)O)C(=O)OC
InChI
InChI=1S/C31H48O6/c1-26(25(36)37-6)13-15-31(24(34)35)16-14-29(4)19(20(31)17-26)7-8-22-27(2)11-10-23(33)28(3,18-32)21(27)9-12-30(22,29)5/h7,20-23,32-33H,8-18H2,1-6H3,(H,34,35)/t20-,21?,22-,23+,26-,27+,28+,29-,30-,31+/m1/s1
InChIKey
YAGYBNOEVSEGSL-AVMVPFGMSA-N
Compound name
(2R,4aR,6aR,6aS,6bR,9R,10S,12aR,14bR)-10-hydroxy-9-(hydroxymethyl)-2-methoxycarbonyl-2,6a,6b,9,12a-pentamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

35
Patents

516.3451 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.35238 224.6
[M+Na]+ 539.33432 228.3
[M-H]- 515.33782 223.6
[M+NH4]+ 534.37892 243.5
[M+K]+ 555.30826 224.3
[M+H-H2O]+ 499.34236 216.6
[M+HCOO]- 561.34330 219.6
[M+CH3COO]- 575.35895 242.6
[M+Na-2H]- 537.31977 224.5
[M]+ 516.34455 219.2
[M]- 516.34565 219.2
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

No patent data available for this compound.