CID 483195

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

Structural Information

Molecular Formula
C27H33F3N6O8S
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=CC=C(C=C4)C(F)(F)F)O)O)N
InChI
InChI=1S/C27H33F3N6O8S/c1-3-15(2)22(31)26(39)34-45(40,41)42-14-21-24(38)23(37)20(44-21)12-13-36-33-25(32-35-36)16-4-8-18(9-5-16)43-19-10-6-17(7-11-19)27(28,29)30/h4-11,15,20-24,37-38H,3,12-14,31H2,1-2H3,(H,34,39)/t15-,20-,21+,22-,23-,24+/m0/s1
InChIKey
COUSMLWOLXGDQZ-AOOXSFSKSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-[4-(trifluoromethyl)phenoxy]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

658.20325 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.21053 240.2
[M+Na]+ 681.19247 241.6
[M-H]- 657.19597 243.1
[M+NH4]+ 676.23707 235.1
[M+K]+ 697.16641 240.0
[M+H-H2O]+ 641.20051 229.7
[M+HCOO]- 703.20145 242.3
[M+CH3COO]- 717.21710 265.2
[M+Na-2H]- 679.17792 236.0
[M]+ 658.20270 242.2
[M]- 658.20380 242.2
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.