CID 5481027

Ac-spyssdttpa-nh2

Structural Information

Molecular Formula
C45H67N11O19
SMILES
C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC2=CC=C(C=C2)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CO)NC(=O)C)O
InChI
InChI=1S/C45H67N11O19/c1-20(36(46)66)47-41(71)31-7-6-14-56(31)45(75)35(22(3)61)54-43(73)34(21(2)60)53-38(68)27(16-33(64)65)49-39(69)28(17-57)52-40(70)29(18-58)51-37(67)26(15-24-9-11-25(63)12-10-24)50-42(72)32-8-5-13-55(32)44(74)30(19-59)48-23(4)62/h9-12,20-22,26-32,34-35,57-61,63H,5-8,13-19H2,1-4H3,(H2,46,66)(H,47,71)(H,48,62)(H,49,69)(H,50,72)(H,51,67)(H,52,70)(H,53,68)(H,54,73)(H,64,65)/t20-,21+,22+,26-,27-,28-,29-,30-,31-,32-,34-,35-/m0/s1
InChIKey
DGNCMXARDFPLQN-YQUJPKNSSA-N
Compound name
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-[[(2S,3R)-1-[[(2S,3R)-1-[(2S)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

1065.4614 Da
Monoisotopic Mass

-6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1066.4687 316.4
[M+Na]+ 1088.4506 304.2
[M-H]- 1064.4541 323.3
[M+NH4]+ 1083.4952 314.9
[M+K]+ 1104.4246 309.6
[M+H-H2O]+ 1048.4587 288.4
[M+HCOO]- 1110.4596 313.7
[M+CH3COO]- 1124.4753 314.8
[M+Na-2H]- 1086.4361 349.5
[M]+ 1065.4609 335.8
[M]- 1065.4619 335.8
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.