CID 3087694

Naja mossambica mossambica phospholipase a2 ii

Structural Information

Molecular Formula
C54H82N14O8
SMILES
CC[C@H](C)[C@@H](C(=O)N1CCC[C@H]1C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CCCCN)C(=O)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C54H82N14O8/c1-5-33(4)45(66-50(73)40(28-32(2)3)63-47(70)37(56)19-13-25-60-54(58)59)53(76)68-27-15-23-44(68)52(75)67-26-14-22-43(67)51(74)65-41(29-34-16-7-6-8-17-34)48(71)64-42(30-35-31-61-38-20-10-9-18-36(35)38)49(72)62-39(46(57)69)21-11-12-24-55/h6-10,16-18,20,31-33,37,39-45,61H,5,11-15,19,21-30,55-56H2,1-4H3,(H2,57,69)(H,62,72)(H,63,70)(H,64,71)(H,65,74)(H,66,73)(H4,58,59,60)/t33-,37-,39-,40-,41-,42-,43-,44-,45-/m0/s1
InChIKey
KFBQQPNBINBRNW-CNELRBRMSA-N
Compound name
(2S)-1-[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1054.644 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1055.6513 322.7
[M+Na]+ 1077.6332 319.7
[M-H]- 1053.6367 327.3
[M+NH4]+ 1072.6778 324.9
[M+K]+ 1093.6072 325.6
[M+H-H2O]+ 1037.6413 295.5
[M+HCOO]- 1099.6422 323.3
[M+CH3COO]- 1113.6579 324.2
[M+Na-2H]- 1075.6187 354.0
[M]+ 1054.6435 366.4
[M]- 1054.6445 366.4
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.