CID 15139797

Brn 0905738

Structural Information

Molecular Formula
C22H24N4O7S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N2[C@@H]3[C@H]2[C@@]4([C@@H](C5=C(N4C3)C(=O)C(=C(C5=O)N)C)COC(=O)N)OC
InChI
InChI=1S/C22H24N4O7S/c1-10-4-6-12(7-5-10)34(30,31)26-14-8-25-17-15(19(28)16(23)11(2)18(17)27)13(9-33-21(24)29)22(25,32-3)20(14)26/h4-7,13-14,20H,8-9,23H2,1-3H3,(H2,24,29)/t13-,14+,20+,22-,26?/m1/s1
InChIKey
WWBNQTBDBRHPRV-YKLQFZGNSA-N
Compound name
[(4S,6S,7R,8S)-11-amino-7-methoxy-12-methyl-5-(4-methylphenyl)sulfonyl-10,13-dioxo-2,5-diazatetracyclo[7.4.0.02,7.04,6]trideca-1(9),11-dien-8-yl]methyl carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.13657 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.14385 211.4
[M+Na]+ 511.12579 221.6
[M-H]- 487.12929 217.6
[M+NH4]+ 506.17039 219.7
[M+K]+ 527.09973 215.9
[M+H-H2O]+ 471.13383 209.0
[M+HCOO]- 533.13477 220.6
[M+CH3COO]- 547.15042 244.5
[M+Na-2H]- 509.11124 211.0
[M]+ 488.13602 221.9
[M]- 488.13712 221.9
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.