CID 3010526

2-[[3-[[(2s,4r)-4-(3,4-dihydro-1h-isoquinoline-2-carbonyloxy)-1-[(2s)-3-methyl-2-[[(2s)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxo-hexanoyl]amino]acetic acid

Structural Information

Molecular Formula
C39H56N10O10
SMILES
CCCC(C(=O)C(=O)NCC(=O)O)NC(=O)[C@@H]1C[C@H](CN1C(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)CCCCN2C=NN=N2)OC(=O)N3CCC4=CC=CC=C4C3
InChI
InChI=1S/C39H56N10O10/c1-6-11-28(34(53)37(56)40-19-31(51)52)42-35(54)29-18-27(59-39(58)47-17-15-25-12-7-8-13-26(25)20-47)21-49(29)38(57)33(24(4)5)44-36(55)32(23(2)3)43-30(50)14-9-10-16-48-22-41-45-46-48/h7-8,12-13,22-24,27-29,32-33H,6,9-11,14-21H2,1-5H3,(H,40,56)(H,42,54)(H,43,50)(H,44,55)(H,51,52)/t27-,28?,29+,32+,33+/m1/s1
InChIKey
ZUNQXCICJBVXTN-MAWZXGHNSA-N
Compound name
2-[[3-[[(2S,4R)-4-(3,4-dihydro-1H-isoquinoline-2-carbonyloxy)-1-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[5-(tetrazol-1-yl)pentanoylamino]butanoyl]amino]butanoyl]pyrrolidine-2-carbonyl]amino]-2-oxohexanoyl]amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

824.4181 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.42538 265.5
[M+Na]+ 847.40732 263.7
[M-H]- 823.41082 262.0
[M+NH4]+ 842.45192 265.0
[M+K]+ 863.38126 256.8
[M+H-H2O]+ 807.41536 241.0
[M+HCOO]- 869.41630 265.6
[M+CH3COO]- 883.43195 268.5
[M+Na-2H]- 845.39277 276.8
[M]+ 824.41755 294.7
[M]- 824.41865 294.7
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.