CID 511267

[nh2-arg-arg-nal-cys(x1)-tyr-nh2] : {cys(x1)-arg-nh2]

Structural Information

Molecular Formula
C46H70N18O8S2
SMILES
C1=CC=C2C=C(C=CC2=C1)C[C@@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)N)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C46H70N18O8S2/c47-30(8-3-17-57-44(51)52)39(68)61-33(10-5-19-59-46(55)56)41(70)63-35(22-26-11-14-27-6-1-2-7-28(27)20-26)42(71)64-36(43(72)62-34(38(50)67)21-25-12-15-29(65)16-13-25)24-74-73-23-31(48)40(69)60-32(37(49)66)9-4-18-58-45(53)54/h1-2,6-7,11-16,20,30-36,65H,3-5,8-10,17-19,21-24,47-48H2,(H2,49,66)(H2,50,67)(H,60,69)(H,61,68)(H,62,72)(H,63,70)(H,64,71)(H4,51,52,57)(H4,53,54,58)(H4,55,56,59)/t30-,31-,32-,33-,34-,35-,36-/m0/s1
InChIKey
IAPOGUNYYCTRIX-QJCLFNHPSA-N
Compound name
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-[[(2R)-3-[[(2R)-2-amino-3-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-oxopropyl]disulfanyl]-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-5-(diaminomethylideneamino)pentanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1066.5066 Da
Monoisotopic Mass

-3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1067.5139 318.2
[M+Na]+ 1089.4958 313.8
[M-H]- 1065.4993 323.5
[M+NH4]+ 1084.5404 320.3
[M+K]+ 1105.4698 319.1
[M+H-H2O]+ 1049.5039 296.4
[M+HCOO]- 1111.5048 318.6
[M+CH3COO]- 1125.5205 319.2
[M+Na-2H]- 1087.4813 366.8
[M]+ 1066.5061 360.0
[M]- 1066.5071 360.0
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.