CID 73207733
Dolastatin i
Structural Information
- Molecular Formula
- C24H32N6O5S
- SMILES
- CCC(C)C1C2=NC(=C(O2)C)C(=O)NC(C3=NC(CO3)C(=O)NC(C4=NC(=CS4)C(=O)N1)C)C(C)C
- InChI
- InChI=1S/C24H32N6O5S/c1-7-11(4)17-23-30-18(13(6)35-23)21(33)28-16(10(2)3)22-26-14(8-34-22)19(31)25-12(5)24-27-15(9-36-24)20(32)29-17/h9-12,14,16-17H,7-8H2,1-6H3,(H,25,31)(H,28,33)(H,29,32)
- InChIKey
- RENDPYCTOXQSHL-UHFFFAOYSA-N
- Compound name
- 4-butan-2-yl-7,18-dimethyl-11-propan-2-yl-6,13-dioxa-20-thia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),19(22)-pentaene-2,9,16-trione
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 517.22278 | 221.1 |
[M+Na]+ | 539.20472 | 229.4 |
[M-H]- | 515.20822 | 216.7 |
[M+NH4]+ | 534.24932 | 224.0 |
[M+K]+ | 555.17866 | 228.0 |
[M+H-H2O]+ | 499.21276 | 222.8 |
[M+HCOO]- | 561.21370 | 218.0 |
[M+CH3COO]- | 575.22935 | 225.1 |
[M+Na-2H]- | 537.19017 | 211.5 |
[M]+ | 516.21495 | 224.9 |
[M]- | 516.21605 | 224.9 |