CID 171990247

Aetokthonostatin

Structural Information

Molecular Formula
C43H75N5O7
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)NC(CC2=CC=CC=C2)C(C)OC)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H]([C@@H](C)CC)N(C)C
InChI
InChI=1S/C43H75N5O7/c1-15-28(5)38(47(11)43(52)37(27(3)4)45-42(51)39(46(9)10)29(6)16-2)35(54-13)26-36(49)48-24-20-23-34(48)40(55-14)30(7)41(50)44-33(31(8)53-12)25-32-21-18-17-19-22-32/h17-19,21-22,27-31,33-35,37-40H,15-16,20,23-26H2,1-14H3,(H,44,50)(H,45,51)/t28-,29-,30+,31?,33?,34-,35+,37-,38-,39-,40+/m0/s1
InChIKey
BJHMSSKDHAKANG-RNWJPJQVSA-N
Compound name
(2S,3S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-3-[(3-methoxy-1-phenylbutan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methylpentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

773.56665 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 774.57393 266.9
[M+Na]+ 796.55587 289.7
[M-H]- 772.55937 284.7
[M+NH4]+ 791.60047 296.1
[M+K]+ 812.52981 289.4
[M+H-H2O]+ 756.56391 277.6
[M+HCOO]- 818.56485 243.4
[M+CH3COO]- 832.58050 313.0
[M+Na-2H]- 794.54132 261.9
[M]+ 773.56610 266.1
[M]- 773.56720 266.1
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.