CID 71717728

Symplostatin 7

Structural Information

Molecular Formula
C48H67N7O15S
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@@H](C)CC)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C48H67N7O15S/c1-9-27(4)38(51-43(59)36(68-8)26-69-71(65,66)67)44(60)53-40-29(6)70-48(64)39(28(5)10-2)52-42(58)34(24-30-18-14-12-15-19-30)54(7)47(63)35(25-31-20-16-13-17-21-31)55-37(56)23-22-33(46(55)62)50-41(57)32(11-3)49-45(40)61/h11-21,27-29,33-40,56H,9-10,22-26H2,1-8H3,(H,49,61)(H,50,57)(H,51,59)(H,52,58)(H,53,60)(H,65,66,67)/b32-11-/t27-,28+,29+,33-,34-,35-,36+,37+,38-,39-,40-/m0/s1
InChIKey
SCEAFASGBNYZRV-NOOHPTNVSA-N
Compound name
[(2R)-3-[[(2S,3S)-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-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1013.4416 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1014.4489 304.1
[M+Na]+ 1036.4308 306.6
[M-H]- 1012.4343 298.6
[M+NH4]+ 1031.4754 302.6
[M+K]+ 1052.4048 283.4
[M+H-H2O]+ 996.43886 276.8
[M+HCOO]- 1058.4398 302.9
[M+CH3COO]- 1072.4555 305.1
[M+Na-2H]- 1034.4163 317.5
[M]+ 1013.4411 321.9
[M]- 1013.4421 321.9
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.