CID 5745670

63393-05-5

Structural Information

Molecular Formula
C21H27N5O6S
SMILES
CC1(C(N2C(S1)C(C2=O)N[C@@H](C3=CC=CC=C3)C(=O)NC(=O)[C@@H](CC(=O)N)NC)C(=O)O)C
InChI
InChI=1S/C21H27N5O6S/c1-21(2)15(20(31)32)26-18(30)14(19(26)33-21)24-13(10-7-5-4-6-8-10)17(29)25-16(28)11(23-3)9-12(22)27/h4-8,11,13-15,19,23-24H,9H2,1-3H3,(H2,22,27)(H,31,32)(H,25,28,29)/t11-,13+,14?,15?,19?/m1/s1
InChIKey
AQQQGHUHGWKYAY-QYOUTUSWSA-N
Compound name
6-[[(1S)-2-[[(2R)-4-amino-2-(methylamino)-4-oxobutanoyl]amino]-2-oxo-1-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.1682 Da
Monoisotopic Mass

-2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.17548 219.8
[M+Na]+ 500.15742 215.5
[M-H]- 476.16092 221.3
[M+NH4]+ 495.20202 220.6
[M+K]+ 516.13136 218.7
[M+H-H2O]+ 460.16546 205.2
[M+HCOO]- 522.16640 227.1
[M+CH3COO]- 536.18205 247.0
[M+Na-2H]- 498.14287 212.8
[M]+ 477.16765 226.8
[M]- 477.16875 226.8
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.