CID 60152109

1392312-45-6

Structural Information

Molecular Formula
C42H62N2O4S
SMILES
CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC=C(C5(C)C)C6=CC=C(C=C6)C(=O)O)C)C)NCCN7CCS(=O)(=O)CC7
InChI
InChI=1S/C42H62N2O4S/c1-28(2)31-14-19-42(43-22-23-44-24-26-49(47,48)27-25-44)21-20-40(6)33(36(31)42)12-13-35-39(5)17-15-32(29-8-10-30(11-9-29)37(45)46)38(3,4)34(39)16-18-41(35,40)7/h8-11,15,31,33-36,43H,1,12-14,16-27H2,2-7H3,(H,45,46)/t31-,33+,34-,35+,36+,39-,40+,41+,42-/m0/s1
InChIKey
XDMUFNNPLXHNKA-ZTESCHFWSA-N
Compound name
4-[(1R,3aS,5aR,5bR,7aR,11aS,11bR,13aR,13bR)-3a-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethylamino]-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,11,11b,12,13,13a,13b-tetradecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

345
Patents

690.44305 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 691.45033 250.6
[M+Na]+ 713.43227 251.2
[M-H]- 689.43577 253.2
[M+NH4]+ 708.47687 263.0
[M+K]+ 729.40621 245.5
[M+H-H2O]+ 673.44031 238.4
[M+HCOO]- 735.44125 241.2
[M+CH3COO]- 749.45690 250.5
[M+Na-2H]- 711.41772 247.1
[M]+ 690.44250 244.5
[M]- 690.44360 244.5
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.