CID 483183

((2s,3s)-2-amino-3-methyl-pentanoyl)-sulfamic acid, (2r,3s,4r,5s)-3,4-dihydroxy-5-(2-{5-[4-(5-nitro-furan-2-ylethynyl)-phenyl]-tetrazol-2-yl}-ethyl)-tetrahydro-furan-2-ylmethyl ester

Structural Information

Molecular Formula
C26H31N7O10S
SMILES
CC[C@H](C)[C@@H](C(=O)NS(=O)(=O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)CCN2N=C(N=N2)C3=CC=C(C=C3)C#CC4=CC=C(O4)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C26H31N7O10S/c1-3-15(2)22(27)26(36)30-44(39,40)41-14-20-24(35)23(34)19(43-20)12-13-32-29-25(28-31-32)17-7-4-16(5-8-17)6-9-18-10-11-21(42-18)33(37)38/h4-5,7-8,10-11,15,19-20,22-24,34-35H,3,12-14,27H2,1-2H3,(H,30,36)/t15-,19-,20+,22-,23-,24+/m0/s1
InChIKey
QXOWSJBHVWAGAQ-HKFKETPPSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-[2-(5-nitrofuran-2-yl)ethynyl]phenyl]tetrazol-2-yl]ethyl]oxolan-2-yl]methyl N-[(2S,3S)-2-amino-3-methylpentanoyl]sulfamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

633.1853 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 634.19258 250.6
[M+Na]+ 656.17452 255.1
[M-H]- 632.17802 244.1
[M+NH4]+ 651.21912 252.2
[M+K]+ 672.14846 254.2
[M+H-H2O]+ 616.18256 236.3
[M+HCOO]- 678.18350 253.3
[M+CH3COO]- 692.19915 253.0
[M+Na-2H]- 654.15997 260.6
[M]+ 633.18475 279.9
[M]- 633.18585 279.9
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.