CID 3045510
60947-80-0
Structural Information
- Molecular Formula
- C21H26N2O7S
- SMILES
- CC(C)OC1=CC=C(C=C1)C(CC(=O)N[C@H]2[C@@H]3N(C2=O)[C@H](C(S3)(C)C)C(=O)O)C(=O)O
- InChI
- InChI=1S/C21H26N2O7S/c1-10(2)30-12-7-5-11(6-8-12)13(19(26)27)9-14(24)22-15-17(25)23-16(20(28)29)21(3,4)31-18(15)23/h5-8,10,13,15-16,18H,9H2,1-4H3,(H,22,24)(H,26,27)(H,28,29)/t13?,15-,16+,18-/m1/s1
- InChIKey
- ILKZKBAIDNUWCM-NPVYPNSJSA-N
- Compound name
- (2S,5R,6R)-6-[[3-carboxy-3-(4-propan-2-yloxyphenyl)propanoyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 451.15334 | 207.9 |
[M+Na]+ | 473.13528 | 207.3 |
[M-H]- | 449.13878 | 209.5 |
[M+NH4]+ | 468.17988 | 211.1 |
[M+K]+ | 489.10922 | 209.4 |
[M+H-H2O]+ | 433.14332 | 195.9 |
[M+HCOO]- | 495.14426 | 213.0 |
[M+CH3COO]- | 509.15991 | 233.2 |
[M+Na-2H]- | 471.12073 | 200.3 |
[M]+ | 450.14551 | 219.9 |
[M]- | 450.14661 | 219.9 |
Literature stripe
No literature data available for this compound.
Patent stripe
No patent data available for this compound.