CID 5481091

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

Structural Information

Molecular Formula
C52H87N15O14
SMILES
CCCC[C@@H](C(=O)NCC(=O)C)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](CCCC)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/C52H87N15O14/c1-8-10-16-36(46(74)58-28-30(5)68)61-44(72)32(7)60-47(75)39(23-24-41(69)70)63-50(78)40(27-33-19-21-34(22-20-33)67(80)81)65-48(76)37(17-11-9-2)64-51(79)42(29(3)4)66-49(77)38(18-14-26-57-52(55)56)62-43(71)31(6)59-45(73)35(54)15-12-13-25-53/h19-22,29,31-32,35-40,42H,8-18,23-28,53-54H2,1-7H3,(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,78)(H,64,79)(H,65,76)(H,66,77)(H,69,70)(H4,55,56,57)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
AGXXZTJMGOGWBV-QYULHYBRSA-N
Compound name
(4S)-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]hexanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(2S)-1-oxo-1-(2-oxopropylamino)hexan-2-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1145.6556 Da
Monoisotopic Mass

-2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.6629 322.9
[M+Na]+ 1168.6448 310.9
[M-H]- 1144.6483 330.9
[M+NH4]+ 1163.6894 322.7
[M+K]+ 1184.6188 313.3
[M+H-H2O]+ 1128.6529 298.6
[M+HCOO]- 1190.6538 321.2
[M+CH3COO]- 1204.6695 322.0
[M+Na-2H]- 1166.6303 377.9
[M]+ 1145.6551 355.9
[M]- 1145.6561 355.9
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.