CID 483199

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

Structural Information

Molecular Formula
C25H33N7O10S2
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)OCC4=CC=C(S4)[N+](=O)[O-])O)O)N
InChI
InChI=1S/C25H33N7O10S2/c1-3-14(2)21(26)25(35)29-44(38,39)41-13-19-23(34)22(33)18(42-19)10-11-31-28-24(27-30-31)15-4-6-16(7-5-15)40-12-17-8-9-20(43-17)32(36)37/h4-9,14,18-19,21-23,33-34H,3,10-13,26H2,1-2H3,(H,29,35)/t14-,18-,19+,21-,22-,23+/m0/s1
InChIKey
CBDQLSTXONZPLD-OKMMBCGFSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-[4-[(5-nitrothiophen-2-yl)methoxy]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

655.17303 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 656.18031 232.7
[M+Na]+ 678.16225 241.7
[M-H]- 654.16575 233.1
[M+NH4]+ 673.20685 237.9
[M+K]+ 694.13619 239.4
[M+H-H2O]+ 638.17029 218.7
[M+HCOO]- 700.17123 239.2
[M+CH3COO]- 714.18688 254.5
[M+Na-2H]- 676.14770 246.4
[M]+ 655.17248 272.1
[M]- 655.17358 272.1
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.