CID 71587607

188112-75-6

Structural Information

Molecular Formula
C24H26N4O7S
SMILES
CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)NC(=O)[C@@H](C4=CC=C(C=C4)O)N)C(=O)O)C
InChI
InChI=1S/C24H26N4O7S/c1-24(2)18(23(34)35)28-21(33)17(22(28)36-24)27-20(32)16(12-5-9-14(30)10-6-12)26-19(31)15(25)11-3-7-13(29)8-4-11/h3-10,15-18,22,29-30H,25H2,1-2H3,(H,26,31)(H,27,32)(H,34,35)/t15-,16-,17-,18+,22-/m1/s1
InChIKey
IWGQIIQKNORCPQ-OSAVLUCMSA-N
Compound name
(2S,5R,6R)-6-[[(2R)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-2-(4-hydroxyphenyl)acetyl]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

3
Patents

514.1522 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.15948 225.4
[M+Na]+ 537.14142 222.6
[M-H]- 513.14492 228.1
[M+NH4]+ 532.18602 224.0
[M+K]+ 553.11536 224.7
[M+H-H2O]+ 497.14946 211.1
[M+HCOO]- 559.15040 230.4
[M+CH3COO]- 573.16605 247.9
[M+Na-2H]- 535.12687 218.5
[M]+ 514.15165 232.2
[M]- 514.15275 232.2
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

patents stripe