CID 483190

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

Structural Information

Molecular Formula
C26H34N6O7S2
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)SC4=CC=CC=C4)O)O)N
InChI
InChI=1S/C26H34N6O7S2/c1-3-16(2)22(27)26(35)30-41(36,37)38-15-21-24(34)23(33)20(39-21)13-14-32-29-25(28-31-32)17-9-11-19(12-10-17)40-18-7-5-4-6-8-18/h4-12,16,20-24,33-34H,3,13-15,27H2,1-2H3,(H,30,35)/t16-,20-,21+,22-,23-,24+/m0/s1
InChIKey
IZGJRVOBNQRMRQ-ZETYHGMJSA-N
Compound name
[(2R,3S,4R,5S)-3,4-dihydroxy-5-[2-[5-(4-phenylsulfanylphenyl)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

606.19305 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 607.20033 231.7
[M+Na]+ 629.18227 233.3
[M-H]- 605.18577 237.4
[M+NH4]+ 624.22687 229.3
[M+K]+ 645.15621 230.0
[M+H-H2O]+ 589.19031 224.5
[M+HCOO]- 651.19125 234.2
[M+CH3COO]- 665.20690 254.6
[M+Na-2H]- 627.16772 227.7
[M]+ 606.19250 236.0
[M]- 606.19360 236.0
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.