CID 71717106

Symplostatin 10

Structural Information

Molecular Formula
C48H67N7O16S
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@@H](C)CC)NC(=O)[C@@H](COS(=O)(=O)O)OC)C
InChI
InChI=1S/C48H67N7O16S/c1-9-26(4)38(51-43(60)36(69-8)25-70-72(66,67)68)44(61)53-40-28(6)71-48(65)39(27(5)10-2)52-42(59)34(23-30-17-19-31(56)20-18-30)54(7)47(64)35(24-29-15-13-12-14-16-29)55-37(57)22-21-33(46(55)63)50-41(58)32(11-3)49-45(40)62/h11-20,26-28,33-40,56-57H,9-10,21-25H2,1-8H3,(H,49,62)(H,50,58)(H,51,60)(H,52,59)(H,53,61)(H,66,67,68)/b32-11-/t26-,27+,28+,33-,34-,35-,36+,37+,38-,39-,40-/m0/s1
InChIKey
TVXVXDIZPJEFFG-UNJCTZDTSA-N
Compound name
[(2R)-3-[[(2S,3S)-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-oxopentan-2-yl]amino]-2-methoxy-3-oxopropyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1029.4365 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1030.4438 305.1
[M+Na]+ 1052.4257 307.4
[M-H]- 1028.4292 299.7
[M+NH4]+ 1047.4703 303.5
[M+K]+ 1068.3997 284.5
[M+H-H2O]+ 1012.4338 278.3
[M+HCOO]- 1074.4347 303.8
[M+CH3COO]- 1088.4504 306.0
[M+Na-2H]- 1050.4112 318.9
[M]+ 1029.4360 321.8
[M]- 1029.4370 321.8
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.