CID 11445971

Banyaside b

Structural Information

Molecular Formula
C39H63N7O18S
SMILES
CCCCCC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[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)O)O)O
InChI
InChI=1S/C39H63N7O18S/c1-5-6-7-8-26(47)60-17-24-28(48)29(49)30(50)36(63-24)62-21-14-23-32(51)39(15-21)31(44-38(55)64-39)27(34(53)42-11-9-20-10-12-45(16-20)37(40)41)46(23)35(54)22(13-19(2)3)43-33(52)25(59-4)18-61-65(56,57)58/h10,19,21-25,27-32,36,48-51H,5-9,11-18H2,1-4H3,(H3,40,41)(H,42,53)(H,43,52)(H,44,55)(H,56,57,58)/t21-,22-,23-,24-,25?,27-,28-,29+,30-,31+,32+,36+,39+/m1/s1
InChIKey
KJFWBWHYMLHCPE-LVWAXZRWSA-N
Compound name
[(2R,3S,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl hexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

949.395 Da
Monoisotopic Mass

-3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 950.40228 282.2
[M+Na]+ 972.38422 279.0
[M-H]- 948.38772 280.1
[M+NH4]+ 967.42882 281.9
[M+K]+ 988.35816 281.0
[M+H-H2O]+ 932.39226 268.0
[M+HCOO]- 994.39320 282.3
[M+CH3COO]- 1008.4089 284.9
[M+Na-2H]- 970.36967 302.0
[M]+ 949.39445 295.9
[M]- 949.39555 295.9
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