CID 476666

Reafrvfd

Structural Information

Molecular Formula
C47H70N14O13
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC2=CC=CC=C2)C(=O)N[C@@H](CC(=O)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C47H70N14O13/c1-25(2)37(44(72)59-33(23-28-14-8-5-9-15-28)43(71)60-34(45(73)74)24-36(64)65)61-41(69)30(17-11-21-54-47(51)52)57-42(70)32(22-27-12-6-4-7-13-27)58-38(66)26(3)55-40(68)31(18-19-35(62)63)56-39(67)29(48)16-10-20-53-46(49)50/h4-9,12-15,25-26,29-34,37H,10-11,16-24,48H2,1-3H3,(H,55,68)(H,56,67)(H,57,70)(H,58,66)(H,59,72)(H,60,71)(H,61,69)(H,62,63)(H,64,65)(H,73,74)(H4,49,50,53)(H4,51,52,54)/t26-,29-,30-,31-,32-,33-,34-,37-/m0/s1
InChIKey
SIFHRZWNGBHTKQ-XCWQRLKCSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1038.5247 Da
Monoisotopic Mass

-4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1039.5320 313.2
[M+Na]+ 1061.5139 302.8
[M-H]- 1037.5174 320.0
[M+NH4]+ 1056.5585 312.9
[M+K]+ 1077.4879 305.7
[M+H-H2O]+ 1021.5220 286.5
[M+HCOO]- 1083.5229 311.6
[M+CH3COO]- 1097.5386 312.7
[M+Na-2H]- 1059.4994 360.6
[M]+ 1038.5242 343.2
[M]- 1038.5252 343.2
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.