CID 139585869

Schizotrin a

Structural Information

Molecular Formula
C72H107N13O21
SMILES
CCCC(=O)N(C)[C@@H](C)C(=O)OC(CC1C(C(=O)N[C@H](C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N/C(=C/C)/C(=O)N[C@H](C(=O)NC(C(=O)N3CCC[C@H]3C(=O)N1)CCC4=CC=C(C=C4)OC)CO)CO)C(C)C)CC5=CC=CC=C5)CCC(=O)N)O)CC(C(CC(C)C)O)O
InChI
InChI=1S/C72H107N13O21/c1-10-17-58(91)83(8)41(7)72(104)106-45(35-56(89)55(88)32-39(3)4)34-49-61(93)70(102)76-47(28-29-57(73)90)62(94)74-36-59(92)84-30-15-20-53(84)67(99)79-50(33-43-18-13-12-14-19-43)64(96)82-60(40(5)6)69(101)81-52(38-87)65(97)75-46(11-2)63(95)80-51(37-86)66(98)77-48(27-24-42-22-25-44(105-9)26-23-42)71(103)85-31-16-21-54(85)68(100)78-49/h11-14,18-19,22-23,25-26,39-41,45,47-56,60-61,86-89,93H,10,15-17,20-21,24,27-38H2,1-9H3,(H2,73,90)(H,74,94)(H,75,97)(H,76,102)(H,77,98)(H,78,100)(H,79,99)(H,80,95)(H,81,101)(H,82,96)/b46-11+/t41-,45?,47-,48?,49?,50-,51-,52-,53-,54-,55?,56?,60-,61?/m0/s1
InChIKey
WQUIFMUZEMMABK-PLYNYAALSA-N
Compound name
[1-[(6S,13S,22S,25E,28S,31S,34S,37S)-6-(3-amino-3-oxopropyl)-34-benzyl-25-ethylidene-9-hydroxy-22,28-bis(hydroxymethyl)-19-[2-(4-methoxyphenyl)ethyl]-2,5,8,12,18,21,24,27,30,33,36-undecaoxo-31-propan-2-yl-1,4,7,11,17,20,23,26,29,32,35-undecazatricyclo[35.3.0.013,17]tetracontan-10-yl]-4,5-dihydroxy-7-methyloctan-2-yl] (2S)-2-[butanoyl(methyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1489.7705 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1490.7778 330.5
[M+Na]+ 1512.7597 328.5
[M-H]- 1488.7632 323.1
[M+NH4]+ 1507.8043 325.6
[M+K]+ 1528.7337 309.6
[M+H-H2O]+ 1472.7678 295.1
[M+HCOO]- 1534.7687 324.7
[M+CH3COO]- 1548.7844 325.7
[M+Na-2H]- 1510.7452 333.2
[M]+ 1489.7700 332.7
[M]- 1489.7710 332.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.