CID 15954054

Lys-ala-arg-val-phe-nph-glu-ala-nle-nh2

Structural Information

Molecular Formula
C52H81N15O13
SMILES
CCCC[C@@H](C(=O)N)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)[N+](=O)[O-])NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)N
InChI
InChI=1S/C52H81N15O13/c1-6-7-17-36(43(55)70)61-44(71)31(5)60-47(74)38(23-24-41(68)69)63-49(76)39(28-33-19-21-34(22-20-33)67(79)80)64-50(77)40(27-32-14-9-8-10-15-32)65-51(78)42(29(2)3)66-48(75)37(18-13-26-58-52(56)57)62-45(72)30(4)59-46(73)35(54)16-11-12-25-53/h8-10,14-15,19-22,29-31,35-40,42H,6-7,11-13,16-18,23-28,53-54H2,1-5H3,(H2,55,70)(H,59,73)(H,60,74)(H,61,71)(H,62,72)(H,63,76)(H,64,77)(H,65,78)(H,66,75)(H,68,69)(H4,56,57,58)/t30-,31-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
VTFAFLMJFLIMSJ-UZKXICNDSA-N
Compound name
(4S)-5-[[(2S)-1-[[(2S)-1-amino-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1123.6138 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1124.6211 317.8
[M+Na]+ 1146.6030 307.8
[M-H]- 1122.6065 326.3
[M+NH4]+ 1141.6476 318.7
[M+K]+ 1162.5770 310.5
[M+H-H2O]+ 1106.6111 292.9
[M+HCOO]- 1168.6120 317.2
[M+CH3COO]- 1182.6277 318.1
[M+Na-2H]- 1144.5885 373.6
[M]+ 1123.6133 356.3
[M]- 1123.6143 356.3
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.