CID 6475929

Tolybyssidins a

Structural Information

Molecular Formula
C71H116N16O17
SMILES
CCC(C)[C@H]1C(=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)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)N2CCCC2C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N1)[C@@H](C)O)CC(C)C)CCCN=C(N)N)C(C)C)C(C)C)[C@H](C)O)[C@H](C)OC(=O)C)C(C)C)CC3=CC=CC=C3)C(C)CC
InChI
InChI=1S/C71H116N16O17/c1-18-38(12)53-65(98)78-48(33-44-26-22-21-23-27-44)60(93)75-45(20-3)58(91)79-50(35(6)7)64(97)86-57(42(16)104-43(17)90)69(102)85-56(41(15)89)67(100)80-51(36(8)9)63(96)81-52(37(10)11)70(103)87-31-25-29-49(87)62(95)76-46(28-24-30-74-71(72)73)59(92)77-47(32-34(4)5)61(94)84-55(40(14)88)68(101)83-54(39(13)19-2)66(99)82-53/h20-23,26-27,34-42,46-57,88-89H,18-19,24-25,28-33H2,1-17H3,(H,75,93)(H,76,95)(H,77,92)(H,78,98)(H,79,91)(H,80,100)(H,81,96)(H,82,99)(H,83,101)(H,84,94)(H,85,102)(H,86,97)(H4,72,73,74)/b45-20-/t38?,39?,40-,41+,42+,46-,47-,48+,49?,50-,51-,52+,53-,54+,55-,56+,57?/m1/s1
InChIKey
ZWXCBGUTACBDRV-SSSDGNESSA-N
Compound name
[(1S)-1-[(3S,6R,9S,15R,18Z,21S,24R,27S,30R,33R,36R)-21-benzyl-24,27-di(butan-2-yl)-36-[3-(diaminomethylideneamino)propyl]-18-ethylidene-30-[(1R)-1-hydroxyethyl]-9-[(1S)-1-hydroxyethyl]-33-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32,35,38-tridecaoxo-3,6,15-tri(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34,37-tridecazabicyclo[37.3.0]dotetracontan-12-yl]ethyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

1464.8705 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1465.8778 345.7
[M+Na]+ 1487.8597 342.2
[M-H]- 1463.8632 335.7
[M+NH4]+ 1482.9043 339.2
[M+K]+ 1503.8337 318.8
[M+H-H2O]+ 1447.8678 309.0
[M+HCOO]- 1509.8687 338.0
[M+CH3COO]- 1523.8844 338.6
[M+Na-2H]- 1485.8452 348.8
[M]+ 1464.8700 345.9
[M]- 1464.8710 345.9
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.