CID 492366

Nh2-l-c-tic-nle-s-y-oh

Structural Information

Molecular Formula
C37H52N6O9S
SMILES
CCCC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)[C@H](CS)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C37H52N6O9S/c1-4-5-10-27(33(47)41-29(19-44)34(48)40-28(37(51)52)16-22-11-13-25(45)14-12-22)39-35(49)31-17-23-8-6-7-9-24(23)18-43(31)36(50)30(20-53)42-32(46)26(38)15-21(2)3/h6-9,11-14,21,26-31,44-45,53H,4-5,10,15-20,38H2,1-3H3,(H,39,49)(H,40,48)(H,41,47)(H,42,46)(H,51,52)/t26-,27-,28-,29-,30-,31-/m0/s1
InChIKey
TZJHRAFPMSNSBA-HPMAGDRPSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.3516 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.35888 266.1
[M+Na]+ 779.34082 268.2
[M-H]- 755.34432 268.9
[M+NH4]+ 774.38542 269.5
[M+K]+ 795.31476 260.5
[M+H-H2O]+ 739.34886 245.4
[M+HCOO]- 801.34980 270.2
[M+CH3COO]- 815.36545 299.3
[M+Na-2H]- 777.32627 298.8
[M]+ 756.35105 308.4
[M]- 756.35215 308.4
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.