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

1
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

patents stripe