CID 463511

173106-37-1

Structural Information

Molecular Formula
C47H82N2O4S
SMILES
CCN(CC)CCSCC(=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)NCCCCCCCCCCC(=O)O
InChI
InChI=1S/C47H82N2O4S/c1-9-49(10-2)31-32-54-33-34(3)35-22-27-47(42(53)48-30-18-16-14-12-11-13-15-17-19-40(51)52)29-28-45(7)36(41(35)47)20-21-38-44(6)25-24-39(50)43(4,5)37(44)23-26-46(38,45)8/h35-39,41,50H,3,9-33H2,1-2,4-8H3,(H,48,53)(H,51,52)/t35-,36+,37-,38+,39-,41+,44-,45+,46+,47-/m0/s1
InChIKey
UIRZXZJPFRPXLS-QRXCWXLESA-N
Compound name
11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bS)-1-[3-[2-(diethylamino)ethylsulfanyl]prop-1-en-2-yl]-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carbonyl]amino]undecanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

770.59955 Da
Monoisotopic Mass

9.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 771.60683 272.2
[M+Na]+ 793.58877 264.8
[M-H]- 769.59227 266.8
[M+NH4]+ 788.63337 280.9
[M+K]+ 809.56271 259.7
[M+H-H2O]+ 753.59681 266.7
[M+HCOO]- 815.59775 260.5
[M+CH3COO]- 829.61340 298.1
[M+Na-2H]- 791.57422 265.4
[M]+ 770.59900 271.5
[M]- 770.60010 271.5
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.