CID 483198

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

Structural Information

Molecular Formula
C23H31N7O8S2
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)OC4=NC=CS4)O)O)N
InChI
InChI=1S/C23H31N7O8S2/c1-3-13(2)18(24)22(33)28-40(34,35)36-12-17-20(32)19(31)16(38-17)8-10-30-27-21(26-29-30)14-4-6-15(7-5-14)37-23-25-9-11-39-23/h4-7,9,11,13,16-20,31-32H,3,8,10,12,24H2,1-2H3,(H,28,33)/t13-,16-,17+,18-,19-,20+/m0/s1
InChIKey
IROLLWUASAOBBN-DMXBSKOQSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-(1,3-thiazol-2-yloxy)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

597.16754 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 598.17482 224.8
[M+Na]+ 620.15676 228.0
[M-H]- 596.16026 231.7
[M+NH4]+ 615.20136 223.9
[M+K]+ 636.13070 226.9
[M+H-H2O]+ 580.16480 219.4
[M+HCOO]- 642.16574 229.9
[M+CH3COO]- 656.18139 250.5
[M+Na-2H]- 618.14221 220.8
[M]+ 597.16699 232.3
[M]- 597.16809 232.3
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.