CID 6474995

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

Structural Information

Molecular Formula
C55H85N15O14
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](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/C55H85N15O14/c1-7-8-18-39(49(77)61-30-32(4)71)64-47(75)34(6)63-50(78)41(24-25-44(72)73)66-52(80)42(29-36-20-22-37(23-21-36)70(83)84)67-53(81)43(28-35-15-10-9-11-16-35)68-54(82)45(31(2)3)69-51(79)40(19-14-27-60-55(58)59)65-46(74)33(5)62-48(76)38(57)17-12-13-26-56/h9-11,15-16,20-23,31,33-34,38-43,45H,7-8,12-14,17-19,24-30,56-57H2,1-6H3,(H,61,77)(H,62,76)(H,63,78)(H,64,75)(H,65,74)(H,66,80)(H,67,81)(H,68,82)(H,69,79)(H,72,73)(H4,58,59,60)/t33-,34-,38-,39-,40-,41-,42-,43-,45-/m0/s1
InChIKey
JEDLVRNOQTYPRQ-VUDWKENBSA-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]-3-phenylpropanoyl]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

1179.64 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1180.6473 326.6
[M+Na]+ 1202.6292 315.7
[M-H]- 1178.6327 335.6
[M+NH4]+ 1197.6738 327.0
[M+K]+ 1218.6032 317.7
[M+H-H2O]+ 1162.6373 301.1
[M+HCOO]- 1224.6382 325.4
[M+CH3COO]- 1238.6539 326.0
[M+Na-2H]- 1200.6147 382.2
[M]+ 1179.6395 362.6
[M]- 1179.6405 362.6
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.