CID 3013666

Chembl388957

Structural Information

Molecular Formula
C50H78N8O13
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)CCCOC1=CC2=C(C=C1)C=CC(=C2)OCCCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC
InChI
InChI=1S/C50H78N8O13/c1-11-30(8)43(49(67)58-44(31(9)59)45(52)63)57-46(64)36(20-21-38(51)60)53-39(61)14-12-22-70-34-18-16-32-17-19-35(26-33(32)25-34)71-23-13-15-40(62)55-41(28(4)5)48(66)54-37(24-27(2)3)47(65)56-42(29(6)7)50(68)69-10/h16-19,25-31,36-37,41-44,59H,11-15,20-24H2,1-10H3,(H2,51,60)(H2,52,63)(H,53,61)(H,54,66)(H,55,62)(H,56,65)(H,57,64)(H,58,67)/t30-,31+,36-,37-,41-,42-,43-,44-/m0/s1
InChIKey
VEVHMIPFJHLWMN-VFSWCTPJSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[4-[7-[4-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-amino-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

998.56885 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 999.57613 315.7
[M+Na]+ 1021.5581 310.6
[M-H]- 997.56157 324.3
[M+NH4]+ 1016.6027 318.0
[M+K]+ 1037.5320 304.8
[M+H-H2O]+ 981.56611 291.9
[M+HCOO]- 1043.5671 317.3
[M+CH3COO]- 1057.5827 318.8
[M+Na-2H]- 1019.5435 358.6
[M]+ 998.56830 357.4
[M]- 998.56940 357.4
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.