CID 3047132

Brn 1070802

Structural Information

Molecular Formula
C26H27N7O8S3
SMILES
CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=C(S5)C)C(=O)O
InChI
InChI=1S/C26H27N7O8S3/c1-3-31-8-9-32(22(38)21(31)37)25(41)28-16(13-4-6-15(34)7-5-13)19(35)27-17-20(36)33-18(24(39)40)14(10-42-23(17)33)11-43-26-30-29-12(2)44-26/h4-7,16-17,23,34H,3,8-11H2,1-2H3,(H,27,35)(H,28,41)(H,39,40)/t16?,17-,23-/m1/s1
InChIKey
DNFGCTAQZQQJEN-YHBGDUFWSA-N
Compound name
(6R,7R)-7-[[2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

661.10834 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 662.11562 234.7
[M+Na]+ 684.09756 230.0
[M-H]- 660.10106 234.0
[M+NH4]+ 679.14216 222.1
[M+K]+ 700.07150 228.3
[M+H-H2O]+ 644.10560 220.2
[M+HCOO]- 706.10654 224.8
[M+CH3COO]- 720.12219 267.5
[M+Na-2H]- 682.08301 229.7
[M]+ 661.10779 242.0
[M]- 661.10889 242.0
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