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 316.2
[M+Na]+ 1062.4390 306.5
[M-H]- 1038.4425 326.0
[M+NH4]+ 1057.4836 316.7
[M+K]+ 1078.4130 303.8
[M+H-H2O]+ 1022.4471 289.1
[M+HCOO]- 1084.4480 315.8
[M+CH3COO]- 1098.4637 317.1
[M+Na-2H]- 1060.4245 359.0
[M]+ 1039.4493 348.8
[M]- 1039.4503 348.8
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.