CID 10485195

Symplostatin 3

Structural Information

Molecular Formula
C40H66N4O9
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)O[C@@H](CC2=CC=CC=C2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N(C)C
InChI
InChI=1S/C40H66N4O9/c1-13-26(6)35(43(10)38(47)33(24(2)3)41-37(46)34(25(4)5)42(8)9)30(51-11)23-32(45)44-21-17-20-29(44)36(52-12)27(7)40(50)53-31(39(48)49)22-28-18-15-14-16-19-28/h14-16,18-19,24-27,29-31,33-36H,13,17,20-23H2,1-12H3,(H,41,46)(H,48,49)/t26-,27+,29-,30+,31-,33-,34-,35-,36+/m0/s1
InChIKey
PFMWLSLCVYOPSJ-SGUCCDCUSA-N
Compound name
(2S)-2-[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]oxy-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

132
Patents

746.483 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 747.49028 259.9
[M+Na]+ 769.47222 280.7
[M-H]- 745.47572 277.8
[M+NH4]+ 764.51682 289.5
[M+K]+ 785.44616 279.6
[M+H-H2O]+ 729.48026 270.8
[M+HCOO]- 791.48120 238.2
[M+CH3COO]- 805.49685 302.0
[M+Na-2H]- 767.45767 254.9
[M]+ 746.48245 260.8
[M]- 746.48355 260.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe