CID 6320195

Aplaaatptacc

Structural Information

Molecular Formula
C45H76N12O15S2
SMILES
C[C@H]([C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](C)N)O
InChI
InChI=1S/C45H76N12O15S2/c1-19(2)16-27(51-40(66)30-12-10-14-56(30)43(69)20(3)46)38(64)49-22(5)35(61)47-21(4)34(60)48-24(7)37(63)55-33(26(9)59)44(70)57-15-11-13-31(57)41(67)54-32(25(8)58)42(68)50-23(6)36(62)52-28(17-73)39(65)53-29(18-74)45(71)72/h19-33,58-59,73-74H,10-18,46H2,1-9H3,(H,47,61)(H,48,60)(H,49,64)(H,50,68)(H,51,66)(H,52,62)(H,53,65)(H,54,67)(H,55,63)(H,71,72)/t20-,21-,22-,23-,24-,25+,26+,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKey
HAGMDPBDBYQHCZ-FQJGQZEMSA-N
Compound name
(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

1088.4995 Da
Monoisotopic Mass

-5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1089.5068 326.5
[M+Na]+ 1111.4887 318.6
[M-H]- 1087.4922 335.8
[M+NH4]+ 1106.5333 327.9
[M+K]+ 1127.4627 320.1
[M+H-H2O]+ 1071.4968 302.5
[M+HCOO]- 1133.4977 326.3
[M+CH3COO]- 1147.5134 327.0
[M+Na-2H]- 1109.4742 363.7
[M]+ 1088.4990 365.2
[M]- 1088.5000 365.2
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.