CID 5481571

Rqanflgq

Structural Information

Molecular Formula
C40H64N14O12
SMILES
C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C40H64N14O12/c1-20(2)16-26(35(61)48-19-32(58)50-25(39(65)66)12-14-30(43)56)53-37(63)27(17-22-8-5-4-6-9-22)54-38(64)28(18-31(44)57)52-33(59)21(3)49-36(62)24(11-13-29(42)55)51-34(60)23(41)10-7-15-47-40(45)46/h4-6,8-9,20-21,23-28H,7,10-19,41H2,1-3H3,(H2,42,55)(H2,43,56)(H2,44,57)(H,48,61)(H,49,62)(H,50,58)(H,51,60)(H,52,59)(H,53,63)(H,54,64)(H,65,66)(H4,45,46,47)/t21-,23-,24-,25-,26-,27-,28-/m0/s1
InChIKey
PVSAVWQXVWARML-YFJYPRTLSA-N
Compound name
(2S)-5-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

932.4828 Da
Monoisotopic Mass

-7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 933.49008 295.2
[M+Na]+ 955.47202 284.8
[M-H]- 931.47552 300.7
[M+NH4]+ 950.51662 294.9
[M+K]+ 971.44596 288.5
[M+H-H2O]+ 915.48006 270.7
[M+HCOO]- 977.48100 294.1
[M+CH3COO]- 991.49665 295.7
[M+Na-2H]- 953.45747 342.4
[M]+ 932.48225 325.4
[M]- 932.48335 325.4
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

No patent data available for this compound.