CID 483186

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

Structural Information

Molecular Formula
C22H30Br2N6O7S
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=C(Br)Br)O)O)N
InChI
InChI=1S/C22H30Br2N6O7S/c1-3-12(2)18(25)22(33)28-38(34,35)36-11-16-20(32)19(31)15(37-16)8-9-30-27-21(26-29-30)14-6-4-13(5-7-14)10-17(23)24/h4-7,10,12,15-16,18-20,31-32H,3,8-9,11,25H2,1-2H3,(H,28,33)/t12-,15-,16+,18-,19-,20+/m0/s1
InChIKey
PPWXOTNAMUURKZ-RBKWHKFKSA-N
Compound name
[(2R,3S,4R,5S)-5-[2-[5-[4-(2,2-dibromoethenyl)phenyl]tetrazol-2-yl]ethyl]-3,4-dihydroxyoxolan-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

680.02637 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 681.03365 202.3
[M+Na]+ 703.01559 206.1
[M-H]- 679.01909 208.0
[M+NH4]+ 698.06019 205.0
[M+K]+ 718.98953 192.4
[M+H-H2O]+ 663.02363 207.9
[M+HCOO]- 725.02457 204.7
[M+CH3COO]- 739.04022 253.7
[M+Na-2H]- 701.00104 200.2
[M]+ 680.02582 237.1
[M]- 680.02692 237.1
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.