CID 463461

150840-30-5

Structural Information

Molecular Formula
C40H67NO4
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)NCCCCCCCCCC(=O)O
InChI
InChI=1S/C40H67NO4/c1-27(2)28-18-23-40(35(45)41-26-14-12-10-8-9-11-13-15-33(43)44)25-24-38(6)29(34(28)40)16-17-31-37(5)21-20-32(42)36(3,4)30(37)19-22-39(31,38)7/h28-32,34,42H,1,8-26H2,2-7H3,(H,41,45)(H,43,44)/t28-,29+,30-,31+,32-,34+,37-,38+,39+,40-/m0/s1
InChIKey
SRECKMQDLFMAEZ-IJMADOHJSA-N
Compound name
10-[[(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]decanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

625.507 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.51428 254.3
[M+Na]+ 648.49622 252.4
[M-H]- 624.49972 251.7
[M+NH4]+ 643.54082 268.8
[M+K]+ 664.47016 245.2
[M+H-H2O]+ 608.50426 247.6
[M+HCOO]- 670.50520 248.2
[M+CH3COO]- 684.52085 269.7
[M+Na-2H]- 646.48167 246.1
[M]+ 625.50645 247.7
[M]- 625.50755 247.7
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.