CID 134816264

B12

Structural Information

Molecular Formula
C43H66N2O4S
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)C6=CC=C(C=C6)C(=O)O)C)NCCN7C[C@@H]8C[C@H]7CS8(=O)=O
InChI
InChI=1S/C43H66N2O4S/c1-27(2)32-14-19-43(44-22-23-45-25-31-24-30(45)26-50(31,48)49)21-20-41(6)34(37(32)43)12-13-36-40(5)17-15-33(28-8-10-29(11-9-28)38(46)47)39(3,4)35(40)16-18-42(36,41)7/h8-11,27,30-37,44H,12-26H2,1-7H3,(H,46,47)/t30-,31-,32-,33-,34+,35-,36+,37+,40-,41+,42+,43-/m0/s1
InChIKey
KLIDIGYAOYXHJY-HGYRFRBLSA-N
Compound name
4-[(1S,3aS,5aR,5bR,7aS,9R,11aS,11bR,13aR,13bR)-3a-[2-[(1S,4S)-2,2-dioxo-2lambda6-thia-5-azabicyclo[2.2.1]heptan-5-yl]ethylamino]-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

706.4743 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 707.48158 253.0
[M+Na]+ 729.46352 254.3
[M-H]- 705.46702 256.0
[M+NH4]+ 724.50812 270.0
[M+K]+ 745.43746 247.3
[M+H-H2O]+ 689.47156 244.8
[M+HCOO]- 751.47250 243.2
[M+CH3COO]- 765.48815 253.3
[M+Na-2H]- 727.44897 245.8
[M]+ 706.47375 249.6
[M]- 706.47485 249.6
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

patents stripe