CID 5274679

Dnal-arg-trp-gly-lys-phe-val-nh2

Structural Information

Molecular Formula
C52H69N13O7
SMILES
CC(C)[C@@H](C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC4=CC=CC5=CC=CC=C54)N
InChI
InChI=1S/C52H69N13O7/c1-31(2)45(46(55)67)65-51(72)42(26-32-14-4-3-5-15-32)63-49(70)40(22-10-11-24-53)61-44(66)30-60-48(69)43(28-35-29-59-39-21-9-8-20-37(35)39)64-50(71)41(23-13-25-58-52(56)57)62-47(68)38(54)27-34-18-12-17-33-16-6-7-19-36(33)34/h3-9,12,14-21,29,31,38,40-43,45,59H,10-11,13,22-28,30,53-54H2,1-2H3,(H2,55,67)(H,60,69)(H,61,66)(H,62,68)(H,63,70)(H,64,71)(H,65,72)(H4,56,57,58)/t38-,40+,41+,42+,43+,45+/m1/s1
InChIKey
ZYZANWPPRNHPCR-SRPPCZQNSA-N
Compound name
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetyl]amino]hexanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

987.5443 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 988.55158 304.4
[M+Na]+ 1010.5335 303.7
[M-H]- 986.53702 309.9
[M+NH4]+ 1005.5781 308.0
[M+K]+ 1026.5075 306.1
[M+H-H2O]+ 970.54156 279.2
[M+HCOO]- 1032.5425 307.1
[M+CH3COO]- 1046.5582 308.5
[M+Na-2H]- 1008.5190 345.1
[M]+ 987.54375 354.8
[M]- 987.54485 354.8
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.