CID 492364

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

Structural Information

Molecular Formula
C47H70N8O11S
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)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C47H70N8O11S/c1-8-9-14-32(40(58)52-35(23-56)42(60)51-34(47(65)66)20-28-15-17-31(57)18-16-28)49-43(61)37-21-29-12-10-11-13-30(29)22-55(37)46(64)36(24-67)53-41(59)33(19-25(2)3)50-45(63)39(27(6)7)54-44(62)38(48)26(4)5/h10-13,15-18,25-27,32-39,56-57,67H,8-9,14,19-24,48H2,1-7H3,(H,49,61)(H,50,63)(H,51,60)(H,52,58)(H,53,59)(H,54,62)(H,65,66)/t32-,33-,34-,35-,36-,37-,38-,39-/m0/s1
InChIKey
FCAJVQWLRMYYAG-FDISYFBBSA-N
Compound name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(3S)-2-[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]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

954.48846 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 955.49574 305.3
[M+Na]+ 977.47768 303.7
[M-H]- 953.48118 312.3
[M+NH4]+ 972.52228 308.6
[M+K]+ 993.45162 296.5
[M+H-H2O]+ 937.48572 282.0
[M+HCOO]- 999.48666 308.1
[M+CH3COO]- 1013.5023 309.9
[M+Na-2H]- 975.46313 345.0
[M]+ 954.48791 353.0
[M]- 954.48901 353.0
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.