CID 168664502

(3r,4s)-4-[8-[[(1r,2s,4as,6ar,6as,6br,8ar,10s,12ar,14br)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]amino]octanoylamino]-3-hydroxy-6-methyl-heptanoic acid

Structural Information

Molecular Formula
C47H80N2O6
SMILES
C[C@@H]1[C@H]2C3=CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC[C@]1(C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)O)O)C)C)C)(C)C)O)C
InChI
InChI=1S/C47H80N2O6/c1-30(2)28-33(34(50)29-39(53)54)49-38(52)16-14-12-11-13-15-27-48-41(55)44(7)25-23-43(6)24-26-46(9)32(40(43)31(44)3)17-18-36-45(8)21-20-37(51)42(4,5)35(45)19-22-47(36,46)10/h17,30-31,33-37,40,50-51H,11-16,18-29H2,1-10H3,(H,48,55)(H,49,52)(H,53,54)/t31-,33+,34-,35+,36-,37+,40+,43-,44+,45+,46-,47-/m1/s1
InChIKey
AKTWNLMBDPORJM-JSKNBTRASA-N
Compound name
(3R,4S)-4-[8-[[(1R,2S,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-hydroxy-1,2,4a,6a,6b,9,9,12a-octamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2-carbonyl]amino]octanoylamino]-3-hydroxy-6-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.6016 Da
Monoisotopic Mass

9.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.60888 274.0
[M+Na]+ 791.59082 269.0
[M-H]- 767.59432 268.0
[M+NH4]+ 786.63542 281.7
[M+K]+ 807.56476 267.7
[M+H-H2O]+ 751.59886 268.8
[M+HCOO]- 813.59980 261.8
[M+CH3COO]- 827.61545 298.0
[M+Na-2H]- 789.57627 266.5
[M]+ 768.60105 269.6
[M]- 768.60215 269.6
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.