CID 474467

Abz-thr-ile-nle.psi.[coch2]-(d or l)-2-nal-gln-arg-nh2

Structural Information

Molecular Formula
C48H69N11O9
SMILES
CCCC[C@@H](C(=O)CC(CC1=CC2=CC=CC=C2C=C1)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]([C@@H](C)O)NC(=O)C3=CC=CC=C3N
InChI
InChI=1S/C48H69N11O9/c1-5-7-17-35(55-46(67)40(27(3)6-2)58-47(68)41(28(4)60)59-44(65)33-15-10-11-16-34(33)49)38(61)26-32(25-29-19-20-30-13-8-9-14-31(30)24-29)43(64)57-37(21-22-39(50)62)45(66)56-36(42(51)63)18-12-23-54-48(52)53/h8-11,13-16,19-20,24,27-28,32,35-37,40-41,60H,5-7,12,17-18,21-23,25-26,49H2,1-4H3,(H2,50,62)(H2,51,63)(H,55,67)(H,56,66)(H,57,64)(H,58,68)(H,59,65)(H4,52,53,54)/t27-,28+,32?,35-,36-,37-,40-,41-/m0/s1
InChIKey
DNAUQADAEZWWAC-PFTJXYPJSA-N
Compound name
(2S)-2-[[(5S)-5-[[(2S,3S)-2-[[(2S,3R)-2-[(2-aminobenzoyl)amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-2-(naphthalen-2-ylmethyl)-4-oxononanoyl]amino]-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

943.52795 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 944.53523 306.0
[M+Na]+ 966.51717 302.6
[M-H]- 942.52067 312.7
[M+NH4]+ 961.56177 308.8
[M+K]+ 982.49111 301.6
[M+H-H2O]+ 926.52521 281.6
[M+HCOO]- 988.52615 308.1
[M+CH3COO]- 1002.5418 309.6
[M+Na-2H]- 964.50262 351.5
[M]+ 943.52740 352.0
[M]- 943.52850 352.0
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.