CID 10350382

Symplostatin 1

Structural Information

Molecular Formula
C43H70N6O6S
SMILES
CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](CC2=CC=CC=C2)C3=NC=CS3)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)CC)N(C)C
InChI
InChI=1S/C43H70N6O6S/c1-13-28(5)37(48(10)43(53)36(27(3)4)46-41(52)38(47(8)9)29(6)14-2)34(54-11)26-35(50)49-23-18-21-33(49)39(55-12)30(7)40(51)45-32(42-44-22-24-56-42)25-31-19-16-15-17-20-31/h15-17,19-20,22,24,27-30,32-34,36-39H,13-14,18,21,23,25-26H2,1-12H3,(H,45,51)(H,46,52)/t28-,29?,30+,32-,33-,34+,36-,37-,38-,39+/m0/s1
InChIKey
OJSUENRPBJADBN-XBZNCADQSA-N
Compound name
(2S)-2-(dimethylamino)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]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

6
References

171
Patents

798.50775 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 799.51503 289.4
[M+Na]+ 821.49697 302.6
[M-H]- 797.50047 291.2
[M+NH4]+ 816.54157 304.3
[M+K]+ 837.47091 282.2
[M+H-H2O]+ 781.50501 281.1
[M+HCOO]- 843.50595 259.4
[M+CH3COO]- 857.52160 310.9
[M+Na-2H]- 819.48242 300.8
[M]+ 798.50720 277.3
[M]- 798.50830 277.3
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