CID 16074533

11-[[(4as,6ar,6ar,6br,8ar,10s,12ar,14as)-10-(5-hydroxy-3,3-dimethyl-5-oxo-pentanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid

Structural Information

Molecular Formula
C48H79NO7
SMILES
C[C@@]12CC[C@]3(CCC(C=C3[C@H]1CC[C@H]4[C@]2(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)OC(=O)CC(C)(C)CC(=O)O)C)C)(C)C)C(=O)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C48H79NO7/c1-42(2)25-27-48(41(55)49-29-17-15-13-11-10-12-14-16-18-38(50)51)28-26-46(8)33(34(48)30-42)19-20-36-45(7)23-22-37(44(5,6)35(45)21-24-47(36,46)9)56-40(54)32-43(3,4)31-39(52)53/h30,33,35-37H,10-29,31-32H2,1-9H3,(H,49,55)(H,50,51)(H,52,53)/t33-,35+,36-,37+,45+,46-,47-,48+/m1/s1
InChIKey
ABRFIXHOXGMNIW-RHANLUTMSA-N
Compound name
11-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-(4-carboxy-3,3-dimethylbutanoyl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

781.58563 Da
Monoisotopic Mass

12.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 782.59291 279.1
[M+Na]+ 804.57485 274.6
[M-H]- 780.57835 274.2
[M+NH4]+ 799.61945 286.8
[M+K]+ 820.54879 272.6
[M+H-H2O]+ 764.58289 272.1
[M+HCOO]- 826.58383 267.7
[M+CH3COO]- 840.59948 296.0
[M+Na-2H]- 802.56030 275.2
[M]+ 781.58508 278.0
[M]- 781.58618 278.0
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.