CID 5481090

Lys-ala-arg-val-leu-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](CC(C)C)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/c1-9-10-15-36(46(74)58-27-30(6)68)61-44(72)32(8)60-47(75)38(21-22-41(69)70)63-50(78)40(26-33-17-19-34(20-18-33)67(80)81)64-49(77)39(25-28(2)3)65-51(79)42(29(4)5)66-48(76)37(16-13-24-57-52(55)56)62-43(71)31(7)59-45(73)35(54)14-11-12-23-53/h17-20,28-29,31-32,35-40,42H,9-16,21-27,53-54H2,1-8H3,(H,58,74)(H,59,73)(H,60,75)(H,61,72)(H,62,71)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,69,70)(H4,55,56,57)/t31-,32-,35-,36-,37-,38-,39-,40-,42-/m0/s1
InChIKey
CBTNOWVCBVAZRC-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]-4-methylpentanoyl]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

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1146.6629 325.6
[M+Na]+ 1168.6448 313.4
[M-H]- 1144.6483 334.1
[M+NH4]+ 1163.6894 325.5
[M+K]+ 1184.6188 315.5
[M+H-H2O]+ 1128.6529 301.1
[M+HCOO]- 1190.6538 323.9
[M+CH3COO]- 1204.6695 324.5
[M+Na-2H]- 1166.6303 380.6
[M]+ 1145.6551 358.9
[M]- 1145.6561 358.9
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.