CID 71711731

Symplostatin 5

Structural Information

Molecular Formula
C47H65N7O15S
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=CC=C3)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/C47H65N7O15S/c1-9-27(5)38-47(63)69-28(6)39(52-43(59)37(26(3)4)50-42(58)35(67-8)25-68-70(64,65)66)44(60)48-31(10-2)40(56)49-32-21-22-36(55)54(45(32)61)34(24-30-19-15-12-16-20-30)46(62)53(7)33(41(57)51-38)23-29-17-13-11-14-18-29/h10-20,26-28,32-39,55H,9,21-25H2,1-8H3,(H,48,60)(H,49,56)(H,50,58)(H,51,57)(H,52,59)(H,64,65,66)/b31-10-/t27-,28-,32+,33+,34+,35-,36-,37+,38+,39+/m1/s1
InChIKey
MWNJAHQOLGNHPR-NPMPHBRVSA-N
Compound name
[(2R)-3-[[(2S)-1-[[(2S,5S,8S,11R,12S,15Z,18S,21R)-2,5-dibenzyl-8-[(2R)-butan-2-yl]-15-ethylidene-21-hydroxy-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

2
References

1
Patents

999.42596 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1000.4332 301.5
[M+Na]+ 1022.4152 304.0
[M-H]- 998.41868 296.0
[M+NH4]+ 1017.4598 300.0
[M+K]+ 1038.3891 280.9
[M+H-H2O]+ 982.42322 274.3
[M+HCOO]- 1044.4242 300.4
[M+CH3COO]- 1058.4398 302.7
[M+Na-2H]- 1020.4006 314.8
[M]+ 999.42541 319.3
[M]- 999.42651 319.3
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.