CID 483197

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

Structural Information

Molecular Formula
C25H33N7O8S
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=CC=N4)O)O)N
InChI
InChI=1S/C25H33N7O8S/c1-3-15(2)21(26)25(35)30-41(36,37)38-14-19-23(34)22(33)18(40-19)11-13-32-29-24(28-31-32)16-7-9-17(10-8-16)39-20-6-4-5-12-27-20/h4-10,12,15,18-19,21-23,33-34H,3,11,13-14,26H2,1-2H3,(H,30,35)/t15-,18-,19+,21-,22-,23+/m0/s1
InChIKey
YGDIOZQKKYARCI-QYYFSFBLSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-pyridin-2-yloxyphenyl)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

591.2111 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 592.21838 227.4
[M+Na]+ 614.20032 228.7
[M-H]- 590.20382 233.1
[M+NH4]+ 609.24492 223.5
[M+K]+ 630.17426 227.4
[M+H-H2O]+ 574.20836 218.4
[M+HCOO]- 636.20930 233.6
[M+CH3COO]- 650.22495 253.8
[M+Na-2H]- 612.18577 224.0
[M]+ 591.21055 232.0
[M]- 591.21165 232.0
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.