CID 168429557

Ent-03

Structural Information

Molecular Formula
C37H70N4O3
SMILES
C[C@H](CCCC(C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@@H](C4)NCCCNCCCCNCCCN)C)O)C
InChI
InChI=1S/C37H70N4O3/c1-26(10-7-11-27(2)35(43)44)30-12-13-31-34-32(15-17-37(30,31)4)36(3)16-14-29(24-28(36)25-33(34)42)41-23-9-22-40-20-6-5-19-39-21-8-18-38/h26-34,39-42H,5-25,38H2,1-4H3,(H,43,44)/t26-,27?,28-,29+,30-,31+,32+,33-,34+,36+,37-/m1/s1
InChIKey
ILXYORNRQWAVQT-QVUQJGHASA-N
Compound name
(6R)-6-[(3S,5R,7R,8R,9S,10S,13R,14S,17R)-3-[3-[4-(3-aminopropylamino)butylamino]propylamino]-7-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

618.5448 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 619.55208 249.6
[M+Na]+ 641.53402 241.9
[M-H]- 617.53752 245.6
[M+NH4]+ 636.57862 256.7
[M+K]+ 657.50796 236.7
[M+H-H2O]+ 601.54206 242.9
[M+HCOO]- 663.54300 250.3
[M+CH3COO]- 677.55865 278.5
[M+Na-2H]- 639.51947 240.9
[M]+ 618.54425 241.8
[M]- 618.54535 241.8
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.