CID 168010268

Phormidepistatin

Structural Information

Molecular Formula
C55H80N6O14
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](CC(C)C)[C@@H](CC(=O)NC(CC1=CC=C(C=C1)O)CO)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CC3=CC=C(C=C3)O)NC(=O)[C@@H](CO)NC(=O)C(C)C(CCCCCC(CC4=CC=CC=C4)O)O)O
InChI
InChI=1S/C55H80N6O14/c1-33(2)26-43(48(69)30-49(70)56-39(31-62)27-37-17-21-40(65)22-18-37)57-54(74)50(35(4)64)60-53(73)46-15-11-25-61(46)55(75)44(29-38-19-23-41(66)24-20-38)58-52(72)45(32-63)59-51(71)34(3)47(68)16-10-6-9-14-42(67)28-36-12-7-5-8-13-36/h5,7-8,12-13,17-24,33-35,39,42-48,50,62-69H,6,9-11,14-16,25-32H2,1-4H3,(H,56,70)(H,57,74)(H,58,72)(H,59,71)(H,60,73)/t34?,35-,39?,42?,43+,44-,45-,46-,47?,48-,50+/m1/s1
InChIKey
FAYGUFDOYLBSBK-NNHXCDPSSA-N
Compound name
(2R)-1-[(2R)-2-[[(2R)-2-[(3,9-dihydroxy-2-methyl-10-phenyldecanoyl)amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]-N-[(2S,3R)-3-hydroxy-1-[[(3R,4S)-3-hydroxy-1-[[1-hydroxy-3-(4-hydroxyphenyl)propan-2-yl]amino]-6-methyl-1-oxoheptan-4-yl]amino]-1-oxobutan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1048.5732 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5805 315.7
[M+Na]+ 1071.5624 313.9
[M-H]- 1047.5659 323.6
[M+NH4]+ 1066.6070 318.4
[M+K]+ 1087.5364 309.8
[M+H-H2O]+ 1031.5705 288.8
[M+HCOO]- 1093.5714 317.7
[M+CH3COO]- 1107.5871 319.3
[M+Na-2H]- 1069.5479 349.2
[M]+ 1048.5727 354.0
[M]- 1048.5737 354.0
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.