CID 483182

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

Structural Information

Molecular Formula
C26H31N7O9S2
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(S4)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C26H31N7O9S2/c1-3-15(2)22(27)26(36)30-44(39,40)41-14-20-24(35)23(34)19(42-20)12-13-32-29-25(28-31-32)17-7-4-16(5-8-17)6-9-18-10-11-21(43-18)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
IKVRACLXDQLNDU-HKFKETPPSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-[2-(5-nitrothiophen-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

649.1625 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.16978 249.9
[M+Na]+ 672.15172 257.1
[M-H]- 648.15522 244.4
[M+NH4]+ 667.19632 252.7
[M+K]+ 688.12566 246.1
[M+H-H2O]+ 632.15976 241.0
[M+HCOO]- 694.16070 253.7
[M+CH3COO]- 708.17635 252.9
[M+Na-2H]- 670.13717 259.7
[M]+ 649.16195 283.7
[M]- 649.16305 283.7
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.