CID 5279551

D-[nh2-asp-trp-asn]-l-pro-d-[his-leu-phe-ile-oh]

Structural Information

Molecular Formula
C51H68N12O12
SMILES
CC[C@@H](C)[C@H](C(=O)O)NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](CC2=CN=CN2)NC(=O)[C@@H]3CCCN3C(=O)[C@@H](CC(=O)N)NC(=O)[C@@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@@H](CC(=O)O)N
InChI
InChI=1S/C51H68N12O12/c1-5-28(4)43(51(74)75)62-48(71)36(19-29-12-7-6-8-13-29)59-45(68)35(18-27(2)3)58-47(70)38(21-31-25-54-26-56-31)60-49(72)40-16-11-17-63(40)50(73)39(23-41(53)64)61-46(69)37(57-44(67)33(52)22-42(65)66)20-30-24-55-34-15-10-9-14-32(30)34/h6-10,12-15,24-28,33,35-40,43,55H,5,11,16-23,52H2,1-4H3,(H2,53,64)(H,54,56)(H,57,67)(H,58,70)(H,59,68)(H,60,72)(H,61,69)(H,62,71)(H,65,66)(H,74,75)/t28-,33-,35-,36-,37-,38-,39-,40+,43-/m1/s1
InChIKey
IEJWVOWHJBOKBM-YMRILRGFSA-N
Compound name
(2R,3R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-1-[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-amino-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1040.5079 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1041.5152 310.3
[M+Na]+ 1063.4971 306.7
[M-H]- 1039.5006 315.6
[M+NH4]+ 1058.5417 312.0
[M+K]+ 1079.4711 309.1
[M+H-H2O]+ 1023.5052 282.1
[M+HCOO]- 1085.5061 310.9
[M+CH3COO]- 1099.5218 312.2
[M+Na-2H]- 1061.4826 334.6
[M]+ 1040.5074 352.0
[M]- 1040.5084 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.