CID 5481088

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

Structural Information

Molecular Formula
C50H84N14O13
SMILES
CCCC[C@@H](C(=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]([C@@H](C)CC)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/C50H84N14O13/c1-9-11-16-35(31(8)65)58-42(68)30(7)57-45(71)37(22-23-39(66)67)60-47(73)38(26-32-18-20-33(21-19-32)64(76)77)61-49(75)41(28(5)10-2)63-48(74)40(27(3)4)62-46(72)36(17-14-25-55-50(53)54)59-43(69)29(6)56-44(70)34(52)15-12-13-24-51/h18-21,27-30,34-38,40-41H,9-17,22-26,51-52H2,1-8H3,(H,56,70)(H,57,71)(H,58,68)(H,59,69)(H,60,73)(H,61,75)(H,62,72)(H,63,74)(H,66,67)(H4,53,54,55)/t28-,29-,30-,34-,35-,36-,37-,38-,40-,41-/m0/s1
InChIKey
QMONDJVUPBSDPC-FLWIQHQQSA-N
Compound name
(4S)-4-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxo-5-[[(2S)-1-oxo-1-[[(3S)-2-oxoheptan-3-yl]amino]propan-2-yl]amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1088.6343 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.6416 319.8
[M+Na]+ 1111.6235 309.2
[M-H]- 1087.6270 328.4
[M+NH4]+ 1106.6681 320.6
[M+K]+ 1127.5975 310.5
[M+H-H2O]+ 1071.6316 296.0
[M+HCOO]- 1133.6325 319.2
[M+CH3COO]- 1147.6482 320.1
[M+Na-2H]- 1109.6090 374.7
[M]+ 1088.6338 358.8
[M]- 1088.6348 358.8
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.