CID 11297633

Banyaside a

Structural Information

Molecular Formula
C40H64N8O19S
SMILES
CCCCCC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@@H]2C[C@@H]3[C@@H]([C@]4(C2)[C@H]([C@@H](N3C(=O)[C@@H](CC(C)C)NC(=O)C(COS(=O)(=O)O)OC)C(=O)NCCC5=CCN(C5)C(=N)N)NC(=O)O4)O)CO)O)OC(=O)N
InChI
InChI=1S/C40H64N8O19S/c1-5-6-7-8-26(50)65-30-29(66-38(43)56)28(51)24(17-49)64-36(30)63-21-14-23-32(52)40(15-21)31(46-39(57)67-40)27(34(54)44-11-9-20-10-12-47(16-20)37(41)42)48(23)35(55)22(13-19(2)3)45-33(53)25(61-4)18-62-68(58,59)60/h10,19,21-25,27-32,36,49,51-52H,5-9,11-18H2,1-4H3,(H3,41,42)(H2,43,56)(H,44,54)(H,45,53)(H,46,57)(H,58,59,60)/t21-,22-,23-,24-,25?,27-,28-,29+,30-,31+,32+,36+,40+/m1/s1
InChIKey
UQTGAESHECRZID-KPCQBTATSA-N
Compound name
[(2S,3R,4S,5R,6R)-2-[[(1S,5S,6R,8R,10R,12S)-6-[2-(1-carbamimidoyl-2,5-dihydropyrrol-3-yl)ethylcarbamoyl]-12-hydroxy-7-[(2R)-2-[(2-methoxy-3-sulfooxypropanoyl)amino]-4-methylpentanoyl]-3-oxo-2-oxa-4,7-diazatricyclo[6.3.1.01,5]dodecan-10-yl]oxy]-4-carbamoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-3-yl] hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

992.4008 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 993.40808 289.8
[M+Na]+ 1015.3900 285.4
[M-H]- 991.39352 288.4
[M+NH4]+ 1010.4346 289.2
[M+K]+ 1031.3640 288.2
[M+H-H2O]+ 975.39806 274.9
[M+HCOO]- 1037.3990 289.4
[M+CH3COO]- 1051.4147 291.8
[M+Na-2H]- 1013.3755 311.9
[M]+ 992.40025 304.0
[M]- 992.40135 304.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.