CID 476634

Pfifeeep

Structural Information

Molecular Formula
C49H66N8O15
SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@@H]4CCCN4
InChI
InChI=1S/C49H66N8O15/c1-3-28(2)41(56-46(68)36(27-30-14-8-5-9-15-30)54-42(64)31-16-10-24-50-31)47(69)55-35(26-29-12-6-4-7-13-29)45(67)52-32(18-21-38(58)59)43(65)51-33(19-22-39(60)61)44(66)53-34(20-23-40(62)63)48(70)57-25-11-17-37(57)49(71)72/h4-9,12-15,28,31-37,41,50H,3,10-11,16-27H2,1-2H3,(H,51,65)(H,52,67)(H,53,66)(H,54,64)(H,55,69)(H,56,68)(H,58,59)(H,60,61)(H,62,63)(H,71,72)/t28-,31-,32-,33-,34-,35-,36-,37-,41-/m0/s1
InChIKey
JCVGDMJQRMKAEE-RDIOJEQTSA-N
Compound name
(2S)-1-[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-2-[[(2S,3S)-3-methyl-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]butanoyl]amino]butanoyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1006.4648 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1007.4721 299.8
[M+Na]+ 1029.4540 294.4
[M-H]- 1005.4575 306.3
[M+NH4]+ 1024.4986 301.0
[M+K]+ 1045.4280 295.0
[M+H-H2O]+ 989.46206 272.2
[M+HCOO]- 1051.4630 300.5
[M+CH3COO]- 1065.4787 302.3
[M+Na-2H]- 1027.4395 328.2
[M]+ 1006.4643 333.4
[M]- 1006.4653 333.4
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.