CID 447944

(2s,5r,6r)-6-{[(6r)-6-(glycylamino)-7-oxido-7-oxoheptanoyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Structural Information

Molecular Formula
C17H26N4O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCCC[C@@H](C(=O)O)NC(=O)CN)C(=O)O)C
InChI
InChI=1S/C17H26N4O7S/c1-17(2)12(16(27)28)21-13(24)11(14(21)29-17)20-9(22)6-4-3-5-8(15(25)26)19-10(23)7-18/h8,11-12,14H,3-7,18H2,1-2H3,(H,19,23)(H,20,22)(H,25,26)(H,27,28)/t8-,11+,12-,14+/m0/s1
InChIKey
LDJWRKFRKCXUDO-RBQWDTSBSA-N
Compound name
(2S,5R,6R)-6-[[(6S)-6-[(2-aminoacetyl)amino]-6-carboxyhexanoyl]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

430.15222 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.15950 205.3
[M+Na]+ 453.14144 202.0
[M-H]- 429.14494 202.5
[M+NH4]+ 448.18604 208.0
[M+K]+ 469.11538 204.7
[M+H-H2O]+ 413.14948 192.7
[M+HCOO]- 475.15042 211.1
[M+CH3COO]- 489.16607 233.4
[M+Na-2H]- 451.12689 197.8
[M]+ 430.15167 213.9
[M]- 430.15277 213.9
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.