CID 10995693
177582-21-7
Structural Information
- Molecular Formula
- C38H33NO5S
- SMILES
- COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)SC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
- InChI
- InChI=1S/C38H33NO5S/c1-43-29-22-20-28(21-23-29)38(26-12-4-2-5-13-26,27-14-6-3-7-15-27)45-25-35(36(40)41)39-37(42)44-24-34-32-18-10-8-16-30(32)31-17-9-11-19-33(31)34/h2-23,34-35H,24-25H2,1H3,(H,39,42)(H,40,41)/t35-/m0/s1
- InChIKey
- LOBUWFUSGOYXQX-DHUJRADRSA-N
- Compound name
- (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[(4-methoxyphenyl)-diphenylmethyl]sulfanylpropanoic acid
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 616.21523 | 246.6 |
[M+Na]+ | 638.19717 | 247.1 |
[M-H]- | 614.20067 | 257.4 |
[M+NH4]+ | 633.24177 | 249.6 |
[M+K]+ | 654.17111 | 241.9 |
[M+H-H2O]+ | 598.20521 | 236.0 |
[M+HCOO]- | 660.20615 | 256.4 |
[M+CH3COO]- | 674.22180 | 250.4 |
[M+Na-2H]- | 636.18262 | 246.4 |
[M]+ | 615.20740 | 250.3 |
[M]- | 615.20850 | 250.3 |