CID 5488869

Lophyrotomin

Structural Information

Molecular Formula
C48H65N9O17
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](C)NC(=O)C2=CC=CC=C2
InChI
InChI=1S/C48H65N9O17/c1-6-25(4)39(57-46(71)38(24(2)3)56-45(70)31(21-27-13-9-7-10-14-27)53-40(65)26(5)50-41(66)28-15-11-8-12-16-28)47(72)55-33(23-37(63)64)44(69)54-32(22-36(61)62)43(68)51-29(18-20-35(59)60)42(67)52-30(48(73)74)17-19-34(49)58/h7-16,24-26,29-33,38-39H,6,17-23H2,1-5H3,(H2,49,58)(H,50,66)(H,51,68)(H,52,67)(H,53,65)(H,54,69)(H,55,72)(H,56,70)(H,57,71)(H,59,60)(H,61,62)(H,63,64)(H,73,74)/t25-,26+,29+,30-,31+,32-,33+,38-,39-/m0/s1
InChIKey
YJHPUIVTIUFFBX-WVVKQBIJSA-N
Compound name
(2S)-5-amino-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S,3S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-benzamidopropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

1039.4498 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1040.4571 316.3
[M+Na]+ 1062.4390 326.2
[M+NH4]+ 1057.4836 327.6
[M+K]+ 1078.4130 315.1
[M-H]- 1038.4425 322.7
[M+Na-2H]- 1060.4245 348.4
[M]+ 1039.4493 326.8
[M]- 1039.4503 326.8
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.