CID 3083715

Einecs 215-804-9

Structural Information

Molecular Formula
C48H67N15O12
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)NCC(=O)NCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CN
InChI
InChI=1S/C48H67N15O12/c1-27(2)41(62-44(72)32(58-37(65)21-49)10-6-16-53-48(50)51)46(74)61-34(19-29-12-14-31(64)15-13-29)43(71)56-24-39(67)59-35(20-30-22-52-26-57-30)47(75)63-17-7-11-36(63)45(73)60-33(18-28-8-4-3-5-9-28)42(70)55-23-38(66)54-25-40(68)69/h3-5,8-9,12-15,22,26-27,32-36,41,64H,6-7,10-11,16-21,23-25,49H2,1-2H3,(H,52,57)(H,54,66)(H,55,70)(H,56,71)(H,58,65)(H,59,67)(H,60,73)(H,61,74)(H,62,72)(H,68,69)(H4,50,51,53)/t32-,33-,34-,35-,36-,41-/m0/s1
InChIKey
DRUFUOMJJBSEAF-IJMYAWRISA-N
Compound name
2-[[2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1045.5094 Da
Monoisotopic Mass

-4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1046.5167 312.3
[M+Na]+ 1068.4986 305.4
[M-H]- 1044.5021 315.5
[M+NH4]+ 1063.5432 312.2
[M+K]+ 1084.4726 310.2
[M+H-H2O]+ 1028.5067 284.1
[M+HCOO]- 1090.5076 310.9
[M+CH3COO]- 1104.5233 312.1
[M+Na-2H]- 1066.4841 346.0
[M]+ 1045.5089 345.0
[M]- 1045.5099 345.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe