CID 476673

Arvlftal

Structural Information

Molecular Formula
C42H71N11O10
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N)O
InChI
InChI=1S/C42H71N11O10/c1-21(2)18-29(50-39(60)32(23(5)6)52-36(57)28(48-34(55)24(7)43)16-13-17-46-42(44)45)37(58)49-30(20-27-14-11-10-12-15-27)38(59)53-33(26(9)54)40(61)47-25(8)35(56)51-31(41(62)63)19-22(3)4/h10-12,14-15,21-26,28-33,54H,13,16-20,43H2,1-9H3,(H,47,61)(H,48,55)(H,49,58)(H,50,60)(H,51,56)(H,52,57)(H,53,59)(H,62,63)(H4,44,45,46)/t24-,25-,26+,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
RVKCSFWAOWISSF-HILAKHJUSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

889.5385 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 890.54578 302.7
[M+Na]+ 912.52772 295.8
[M-H]- 888.53122 310.3
[M+NH4]+ 907.57232 304.4
[M+K]+ 928.50166 294.6
[M+H-H2O]+ 872.53576 278.6
[M+HCOO]- 934.53670 303.7
[M+CH3COO]- 948.55235 305.3
[M+Na-2H]- 910.51317 348.7
[M]+ 889.53795 344.7
[M]- 889.53905 344.7
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.