CID 11273915

Msmb

Structural Information

Molecular Formula
C27H40N4O14S
SMILES
CC1=C(N2C(=C(C(=O)N2C1=O)C)CSC[C@@H](C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@@H]3OC4[C@@H]([C@H](C([C@H]([C@H]4O)O)O)O)O)CO)O)O)NC(=O)C)C
InChI
InChI=1S/C27H40N4O14S/c1-8-10(3)30-13(9(2)26(43)31(30)25(8)42)7-46-6-12(28-11(4)33)24(41)29-15-17(35)16(34)14(5-32)44-27(15)45-23-21(39)19(37)18(36)20(38)22(23)40/h12,14-23,27,32,34-40H,5-7H2,1-4H3,(H,28,33)(H,29,41)/t12-,14+,15+,16+,17+,18?,19-,20+,21+,22+,23?,27+/m0/s1
InChIKey
DUKFQTJTBSIGQL-XZXYVQLTSA-N
Compound name
(2R)-2-acetamido-N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(2R,3R,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyoxan-3-yl]-3-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]propanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

676.2262 Da
Monoisotopic Mass

-4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 677.23348 246.8
[M+Na]+ 699.21542 251.1
[M-H]- 675.21892 244.2
[M+NH4]+ 694.26002 248.7
[M+K]+ 715.18936 250.6
[M+H-H2O]+ 659.22346 234.9
[M+HCOO]- 721.22440 250.0
[M+CH3COO]- 735.24005 253.6
[M+Na-2H]- 697.20087 262.1
[M]+ 676.22565 260.5
[M]- 676.22675 260.5
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.