CID 3042450

59723-60-3

Structural Information

Molecular Formula
C22H25N5O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)NC(=O)N4CCN(C(=O)C4=O)C)C(=O)O)C
InChI
InChI=1S/C22H25N5O7S/c1-22(2)14(20(32)33)27-16(29)13(19(27)35-22)23-15(28)12(11-7-5-4-6-8-11)24-21(34)26-10-9-25(3)17(30)18(26)31/h4-8,12-14,19H,9-10H2,1-3H3,(H,23,28)(H,24,34)(H,32,33)/t12?,13-,14+,19-/m1/s1
InChIKey
JVLJGXUDTPNXKM-YXAHYYACSA-N
Compound name
(2S,5R,6R)-3,3-dimethyl-6-[[2-[(4-methyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-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

503.14746 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 504.15474 217.6
[M+Na]+ 526.13668 216.8
[M-H]- 502.14018 220.7
[M+NH4]+ 521.18128 216.2
[M+K]+ 542.11062 218.5
[M+H-H2O]+ 486.14472 203.6
[M+HCOO]- 548.14566 220.9
[M+CH3COO]- 562.16131 245.9
[M+Na-2H]- 524.12213 210.7
[M]+ 503.14691 225.4
[M]- 503.14801 225.4
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.