CID 5742850

His-d-nal-arg-trp-gly-lys-ala-val-nh2

Structural Information

Molecular Formula
C52H72N16O8
SMILES
C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC1=CNC2=CC=CC=C21)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC3=CC=CC4=CC=CC=C43)NC(=O)[C@H](CC5=CN=CN5)N
InChI
InChI=1S/C52H72N16O8/c1-29(2)44(45(55)70)68-46(71)30(3)63-49(74)39(18-8-9-20-53)64-43(69)27-61-48(73)41(23-33-25-60-38-17-7-6-16-36(33)38)67-50(75)40(19-11-21-59-52(56)57)65-51(76)42(66-47(72)37(54)24-34-26-58-28-62-34)22-32-14-10-13-31-12-4-5-15-35(31)32/h4-7,10,12-17,25-26,28-30,37,39-42,44,60H,8-9,11,18-24,27,53-54H2,1-3H3,(H2,55,70)(H,58,62)(H,61,73)(H,63,74)(H,64,69)(H,65,76)(H,66,72)(H,67,75)(H,68,71)(H4,56,57,59)/t30-,37-,39-,40-,41-,42+,44-/m0/s1
InChIKey
FNMMFYAITUOZTN-GXSPTDBLSA-N
Compound name
(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1048.5719 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1049.5792 314.1
[M+Na]+ 1071.5611 311.1
[M-H]- 1047.5646 318.0
[M+NH4]+ 1066.6057 316.2
[M+K]+ 1087.5351 315.5
[M+H-H2O]+ 1031.5692 287.5
[M+HCOO]- 1093.5701 314.7
[M+CH3COO]- 1107.5858 315.7
[M+Na-2H]- 1069.5466 349.0
[M]+ 1048.5714 359.7
[M]- 1048.5724 359.7
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.