CID 463483

150840-56-5

Structural Information

Molecular Formula
C42H68N2O7
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)C(=O)NCCCCCCCC(=O)N[C@@H](CC(=O)O)C(=O)O
InChI
InChI=1S/C42H68N2O7/c1-26(2)27-16-21-42(37(51)43-24-12-10-8-9-11-13-33(46)44-29(36(49)50)25-34(47)48)23-22-40(6)28(35(27)42)14-15-31-39(5)19-18-32(45)38(3,4)30(39)17-20-41(31,40)7/h27-32,35,45H,1,8-25H2,2-7H3,(H,43,51)(H,44,46)(H,47,48)(H,49,50)/t27-,28+,29-,30-,31+,32-,35+,39-,40+,41+,42-/m0/s1
InChIKey
OISZOFVCIIJJJR-VPMAXIODSA-N
Compound name
(2S)-2-[8-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]octanoylamino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

712.5026 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.50988 263.2
[M+Na]+ 735.49182 258.1
[M-H]- 711.49532 258.0
[M+NH4]+ 730.53642 272.5
[M+K]+ 751.46576 255.3
[M+H-H2O]+ 695.49986 260.2
[M+HCOO]- 757.50080 253.7
[M+CH3COO]- 771.51645 285.9
[M+Na-2H]- 733.47727 255.3
[M]+ 712.50205 257.0
[M]- 712.50315 257.0
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.