CID 71562564

Symplostatin 9

Structural Information

Molecular Formula
C46H63N7O16S
SMILES
C/C=C\1/C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](COS(=O)(=O)O)OC)C)C(C)C)CC3=CC=C(C=C3)O)C)CC4=CC=CC=C4)O
InChI
InChI=1S/C46H63N7O16S/c1-9-30-39(56)48-31-19-20-35(55)53(44(31)61)33(22-27-13-11-10-12-14-27)45(62)52(7)32(21-28-15-17-29(54)18-16-28)40(57)50-37(25(4)5)46(63)69-26(6)38(43(60)47-30)51-42(59)36(24(2)3)49-41(58)34(67-8)23-68-70(64,65)66/h9-18,24-26,31-38,54-55H,19-23H2,1-8H3,(H,47,60)(H,48,56)(H,49,58)(H,50,57)(H,51,59)(H,64,65,66)/b30-9-/t26-,31+,32+,33+,34-,35-,36+,37+,38+/m1/s1
InChIKey
PRNIFZKCOZWFQZ-RQMGCWJVSA-N
Compound name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2-benzyl-15-ethylidene-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-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

1001.4052 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1002.4125 299.9
[M+Na]+ 1024.3944 302.1
[M-H]- 1000.3979 294.5
[M+NH4]+ 1019.4390 298.4
[M+K]+ 1040.3684 279.5
[M+H-H2O]+ 984.40246 273.2
[M+HCOO]- 1046.4034 298.7
[M+CH3COO]- 1060.4191 301.0
[M+Na-2H]- 1022.3799 313.5
[M]+ 1001.4047 316.6
[M]- 1001.4057 316.6
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.