CID 71718936

Symplostatin 8

Structural Information

Molecular Formula
C47H65N7O16S
SMILES
CC[C@@H](C)[C@H]1C(=O)O[C@@H]([C@@H](C(=O)N/C(=C\C)/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N1)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C47H65N7O16S/c1-9-26(5)38-47(64)70-27(6)39(52-43(60)37(25(3)4)50-42(59)35(68-8)24-69-71(65,66)67)44(61)48-31(10-2)40(57)49-32-20-21-36(56)54(45(32)62)34(23-28-14-12-11-13-15-28)46(63)53(7)33(41(58)51-38)22-29-16-18-30(55)19-17-29/h10-19,25-27,32-39,55-56H,9,20-24H2,1-8H3,(H,48,61)(H,49,57)(H,50,59)(H,51,58)(H,52,60)(H,65,66,67)/b31-10-/t26-,27-,32+,33+,34+,35-,36-,37+,38+,39+/m1/s1
InChIKey
SSXAUHKSEGDXOV-XJBJYHIUSA-N
Compound name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-8-[(2R)-butan-2-yl]-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1015.42084 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1016.4281 302.5
[M+Na]+ 1038.4101 304.8
[M-H]- 1014.4136 297.1
[M+NH4]+ 1033.4547 301.0
[M+K]+ 1054.3840 282.0
[M+H-H2O]+ 998.41810 275.7
[M+HCOO]- 1060.4190 301.2
[M+CH3COO]- 1074.4347 303.5
[M+Na-2H]- 1036.3955 316.2
[M]+ 1015.4203 319.2
[M]- 1015.4214 319.2
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.