CID 476685

Sfnypqvt

Structural Information

Molecular Formula
C44H62N10O14
SMILES
C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CO)N)O
InChI
InChI=1S/C44H62N10O14/c1-22(2)35(42(65)53-36(23(3)56)44(67)68)52-38(61)28(15-16-33(46)58)48-41(64)32-10-7-17-54(32)43(66)31(19-25-11-13-26(57)14-12-25)51-40(63)30(20-34(47)59)50-39(62)29(49-37(60)27(45)21-55)18-24-8-5-4-6-9-24/h4-6,8-9,11-14,22-23,27-32,35-36,55-57H,7,10,15-21,45H2,1-3H3,(H2,46,58)(H2,47,59)(H,48,64)(H,49,60)(H,50,62)(H,51,63)(H,52,61)(H,53,65)(H,67,68)/t23-,27+,28+,29+,30+,31+,32+,35+,36+/m1/s1
InChIKey
QNIQJTSZYJDGJZ-NPPABZJTSA-N
Compound name
(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

954.4447 Da
Monoisotopic Mass

-5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.45198 303.1
[M+Na]+ 977.43392 296.3
[M-H]- 953.43742 310.2
[M+NH4]+ 972.47852 304.3
[M+K]+ 993.40786 297.8
[M+H-H2O]+ 937.44196 276.5
[M+HCOO]- 999.44290 303.5
[M+CH3COO]- 1013.4586 305.2
[M+Na-2H]- 975.41937 341.2
[M]+ 954.44415 338.2
[M]- 954.44525 338.2
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.