CID 149086
Patellamide d
Structural Information
- Molecular Formula
- C38H48N8O6S2
- SMILES
- CC[C@H](C)[C@H]1C2=N[C@@H]([C@H](O2)C)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=N[C@@H]([C@H](O4)C)C(=O)N[C@@H](C5=NC(=CS5)C(=O)N1)C)[C@@H](C)CC)CC6=CC=CC=C6
- InChI
- InChI=1S/C38H48N8O6S2/c1-8-18(3)27-35-45-29(21(6)51-35)33(49)39-20(5)37-41-25(16-53-37)31(47)43-28(19(4)9-2)36-46-30(22(7)52-36)34(50)40-24(15-23-13-11-10-12-14-23)38-42-26(17-54-38)32(48)44-27/h10-14,16-22,24,27-30H,8-9,15H2,1-7H3,(H,39,49)(H,40,50)(H,43,47)(H,44,48)/t18-,19-,20+,21+,22+,24+,27-,28-,29-,30-/m0/s1
- InChIKey
- HZUISCIYFHWTKA-WLCQTKGUSA-N
- Compound name
- (4S,7R,8S,11R,18S,21R,22S,25R)-11-benzyl-4,18-bis[(2S)-butan-2-yl]-7,21,25-trimethyl-6,20-dioxa-13,27-dithia-3,10,17,24,29,30,31,32-octazapentacyclo[24.2.1.15,8.112,15.119,22]dotriaconta-1(28),5(32),12(31),14,19(30),26(29)-hexaene-2,9,16,23-tetrone
- Related CIDs
2D Structure
Profile
Predicted Collision Cross Section
Adduct | m/z | Predicted CCS (Ų) |
---|---|---|
[M+H]+ | 777.32112 | 240.6 |
[M+Na]+ | 799.30306 | 250.8 |
[M-H]- | 775.30656 | 233.1 |
[M+NH4]+ | 794.34766 | 242.0 |
[M+K]+ | 815.27700 | 240.6 |
[M+H-H2O]+ | 759.31110 | 220.9 |
[M+HCOO]- | 821.31204 | 243.3 |
[M+CH3COO]- | 835.32769 | 246.6 |
[M+Na-2H]- | 797.28851 | 228.3 |
[M]+ | 776.31329 | 260.6 |
[M]- | 776.31439 | 260.6 |