CID 476703

Sqnypfvq

Structural Information

Molecular Formula
C45H63N11O14
SMILES
CC(C)[C@@H](C(=O)N[C@@H](CCC(=O)N)C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CO)N
InChI
InChI=1S/C45H63N11O14/c1-23(2)37(43(67)51-29(45(69)70)15-17-35(48)60)55-41(65)30(19-24-7-4-3-5-8-24)53-42(66)33-9-6-18-56(33)44(68)32(20-25-10-12-26(58)13-11-25)54-40(64)31(21-36(49)61)52-39(63)28(14-16-34(47)59)50-38(62)27(46)22-57/h3-5,7-8,10-13,23,27-33,37,57-58H,6,9,14-22,46H2,1-2H3,(H2,47,59)(H2,48,60)(H2,49,61)(H,50,62)(H,51,67)(H,52,63)(H,53,66)(H,54,64)(H,55,65)(H,69,70)/t27-,28-,29-,30-,31-,32-,33-,37-/m0/s1
InChIKey
NNPQSBLBBQDCMN-RWCQAFHGSA-N
Compound name
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-4-amino-2-[[(2S)-5-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

981.45557 Da
Monoisotopic Mass

-5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 982.46285 307.1
[M+Na]+ 1004.4448 299.6
[M-H]- 980.44829 313.9
[M+NH4]+ 999.48939 307.9
[M+K]+ 1020.4187 301.9
[M+H-H2O]+ 964.45283 280.2
[M+HCOO]- 1026.4538 307.0
[M+CH3COO]- 1040.4694 308.5
[M+Na-2H]- 1002.4302 346.3
[M]+ 981.45502 340.8
[M]- 981.45612 340.8
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.