CID 5274688

His-dnal-arg-ala-gly-lys-phe-val-nh2

Structural Information

Molecular Formula
C50H71N15O8
SMILES
C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC2=CC=CC3=CC=CC=C32)NC(=O)[C@H](CC4=CN=CN4)N
InChI
InChI=1S/C50H71N15O8/c1-29(2)42(43(53)67)65-49(73)39(23-31-13-5-4-6-14-31)64-47(71)37(19-9-10-21-51)61-41(66)27-58-44(68)30(3)60-46(70)38(20-12-22-57-50(54)55)62-48(72)40(63-45(69)36(52)25-34-26-56-28-59-34)24-33-17-11-16-32-15-7-8-18-35(32)33/h4-8,11,13-18,26,28-30,36-40,42H,9-10,12,19-25,27,51-52H2,1-3H3,(H2,53,67)(H,56,59)(H,58,68)(H,60,70)(H,61,66)(H,62,72)(H,63,69)(H,64,71)(H,65,73)(H4,54,55,57)/t30-,36-,37-,38-,39-,40+,42-/m0/s1
InChIKey
SZDGFQVYVDVTTC-KTKYGZGESA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1009.561 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1010.5683 310.3
[M+Na]+ 1032.5502 306.5
[M-H]- 1008.5537 314.7
[M+NH4]+ 1027.5948 312.2
[M+K]+ 1048.5242 308.6
[M+H-H2O]+ 992.55826 283.7
[M+HCOO]- 1054.5592 311.0
[M+CH3COO]- 1068.5749 312.2
[M+Na-2H]- 1030.5357 350.3
[M]+ 1009.5605 355.4
[M]- 1009.5615 355.4
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.