CID 483184

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

Structural Information

Molecular Formula
C28H33N7O9S
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(=CC=C4)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C28H33N7O9S/c1-3-17(2)24(29)28(38)32-45(41,42)43-16-23-26(37)25(36)22(44-23)13-14-34-31-27(30-33-34)20-11-9-18(10-12-20)7-8-19-5-4-6-21(15-19)35(39)40/h4-6,9-12,15,17,22-26,36-37H,3,13-14,16,29H2,1-2H3,(H,32,38)/t17-,22-,23+,24-,25-,26+/m0/s1
InChIKey
BNMGOGJSZAYUGF-WRFKRMGISA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-[2-(3-nitrophenyl)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

643.20605 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 644.21333 248.2
[M+Na]+ 666.19527 256.3
[M-H]- 642.19877 243.9
[M+NH4]+ 661.23987 241.4
[M+K]+ 682.16921 241.4
[M+H-H2O]+ 626.20331 235.5
[M+HCOO]- 688.20425 253.8
[M+CH3COO]- 702.21990 256.0
[M+Na-2H]- 664.18072 264.1
[M]+ 643.20550 281.9
[M]- 643.20660 281.9
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.