CID 5276386

Nh2-trp-val-ala-trp-arg-cooh

Structural Information

Molecular Formula
C36H48N10O6
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)N
InChI
InChI=1S/C36H48N10O6/c1-19(2)30(46-32(48)25(37)15-21-17-41-26-11-6-4-9-23(21)26)34(50)43-20(3)31(47)45-29(16-22-18-42-27-12-7-5-10-24(22)27)33(49)44-28(35(51)52)13-8-14-40-36(38)39/h4-7,9-12,17-20,25,28-30,41-42H,8,13-16,37H2,1-3H3,(H,43,50)(H,44,49)(H,45,47)(H,46,48)(H,51,52)(H4,38,39,40)/t20-,25-,28-,29-,30-/m0/s1
InChIKey
CRFKHYGUUWAVNQ-QUZPDCBFSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

716.37585 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 717.38313 260.9
[M+Na]+ 739.36507 263.0
[M-H]- 715.36857 263.8
[M+NH4]+ 734.40967 264.9
[M+K]+ 755.33901 265.8
[M+H-H2O]+ 699.37311 238.5
[M+HCOO]- 761.37405 265.2
[M+CH3COO]- 775.38970 267.9
[M+Na-2H]- 737.35052 288.0
[M]+ 716.37530 307.7
[M]- 716.37640 307.7
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.