CID 3012617

(4r)-4-[(3r,10s,12s,13s,17r)-3,13-dihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]-n-[2-[2-[[(4r)-4-[(3r,10s,12s,13s,17r)-3,13-dihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1h-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylamino]ethyl]pentanamide

Structural Information

Molecular Formula
C52H89N3O6
SMILES
C[C@H]1CC2C(CCC3[C@@]2(CC[C@H](C3)O)C)C4[C@]1([C@H](CC4)[C@H](C)CCC(=O)NCCNCCNC(=O)CC[C@@H](C)[C@H]5CCC6[C@@]5([C@H](CC7C6CCC8[C@@]7(CC[C@H](C8)O)C)C)O)O
InChI
InChI=1S/C52H89N3O6/c1-31(41-13-15-43-39-11-9-35-29-37(56)19-21-49(35,5)45(39)27-33(3)51(41,43)60)7-17-47(58)54-25-23-53-24-26-55-48(59)18-8-32(2)42-14-16-44-40-12-10-36-30-38(57)20-22-50(36,6)46(40)28-34(4)52(42,44)61/h31-46,53,56-57,60-61H,7-30H2,1-6H3,(H,54,58)(H,55,59)/t31-,32-,33+,34+,35?,36?,37-,38-,39?,40?,41-,42-,43?,44?,45?,46?,49+,50+,51+,52+/m1/s1
InChIKey
RBLOPENCBBGYGZ-OTCZNWFXSA-N
Compound name
(4R)-4-[(3R,10S,12S,13S,17R)-3,13-dihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-[2-[2-[[(4R)-4-[(3R,10S,12S,13S,17R)-3,13-dihydroxy-10,12-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethylamino]ethyl]pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

851.6751 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 852.68238 321.1
[M+Na]+ 874.66432 323.3
[M-H]- 850.66782 318.6
[M+NH4]+ 869.70892 322.0
[M+K]+ 890.63826 323.8
[M+H-H2O]+ 834.67236 303.6
[M+HCOO]- 896.67330 321.9
[M+CH3COO]- 910.68895 323.8
[M+Na-2H]- 872.64977 339.6
[M]+ 851.67455 334.8
[M]- 851.67565 334.8
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.