CID 470664

(4as,6as,6br,10s,12ar)-10-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid

Structural Information

Molecular Formula
C39H60O6
SMILES
C[C@]12CC[C@@H](C(C1CC[C@@]3(C2CC=C4[C@]3(CC[C@@]5(C4CC(CC5)(C)C)C(=O)O)C)C)(C)C)OC(=O)CC6(CCCC6)CC(=O)O
InChI
InChI=1S/C39H60O6/c1-33(2)18-20-39(32(43)44)21-19-36(6)25(26(39)22-33)10-11-28-35(5)16-13-29(34(3,4)27(35)12-17-37(28,36)7)45-31(42)24-38(23-30(40)41)14-8-9-15-38/h10,26-29H,8-9,11-24H2,1-7H3,(H,40,41)(H,43,44)/t26?,27?,28?,29-,35-,36+,37+,39-/m0/s1
InChIKey
KUKJBUDDNZVCSS-KLZRSZKVSA-N
Compound name
(4aS,6aS,6bR,10S,12aR)-10-[2-[1-(carboxymethyl)cyclopentyl]acetyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-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
1
Annotation Hits

2
References

0
Patents

624.43896 Da
Monoisotopic Mass

9.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 625.44624 249.2
[M+Na]+ 647.42818 250.6
[M-H]- 623.43168 250.5
[M+NH4]+ 642.47278 266.9
[M+K]+ 663.40212 245.7
[M+H-H2O]+ 607.43622 240.1
[M+HCOO]- 669.43716 241.6
[M+CH3COO]- 683.45281 262.2
[M+Na-2H]- 645.41363 243.7
[M]+ 624.43841 242.6
[M]- 624.43951 242.6
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

No patent data available for this compound.