CID 5479156

126380-04-9

Structural Information

Molecular Formula
C37H60N6O12
SMILES
C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)[C@H](CCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)C)C(=O)OC)O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)OC(C)(C)C
InChI
InChI=1S/C37H60N6O12/c1-19(2)29(34(51)43-30(20(3)4)35(52)54-10)42-28(47)16-15-27(46)25(17-23-11-13-24(45)14-12-23)40-32(49)22(6)38-31(48)21(5)39-33(50)26(18-44)41-36(53)55-37(7,8)9/h11-14,19-22,25-27,29-30,44-46H,15-18H2,1-10H3,(H,38,48)(H,39,50)(H,40,49)(H,41,53)(H,42,47)(H,43,51)/t21-,22-,25-,26-,27-,29-,30-/m0/s1
InChIKey
GLDXWVQSTATDAN-PIQNYBPMSA-N
Compound name
methyl (2S)-2-[[(2S)-2-[[(4S,5S)-4-hydroxy-5-[[(2S)-2-[[(2S)-2-[[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-(4-hydroxyphenyl)hexanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

780.42694 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 781.43422 264.1
[M+Na]+ 803.41616 261.7
[M-H]- 779.41966 270.6
[M+NH4]+ 798.46076 266.8
[M+K]+ 819.39010 255.0
[M+H-H2O]+ 763.42420 242.5
[M+HCOO]- 825.42514 267.5
[M+CH3COO]- 839.44079 305.8
[M+Na-2H]- 801.40161 303.2
[M]+ 780.42639 301.4
[M]- 780.42749 301.4
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.